3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate

C165H131N9O36 — CID 59253767

IUPAC3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate
SMILES[C-]#[N+]C(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)OCC(CC)(COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C165H131N9O36/c1-3-162(108-202-159(187)163(106-172,82-76-147(175)196-94-88-190-135-52-40-129(41-53-135)153(181)205-141-64-28-123(29-65-141)117-16-4-111(100-166)5-17-117)83-77-148(176)197-95-89-191-136-54-42-130(43-55-136)154(182)206-142-66-30-124(31-67-142)118-18-6-112(101-167)7-19-118,109-203-160(188)164(107-173,84-78-149(177)198-96-90-192-137-56-44-131(45-57-137)155(183)207-143-68-32-125(33-69-143)119-20-8-113(102-168)9-21-119)85-79-150(178)199-97-91-193-138-58-46-132(47-59-138)156(184)208-144-70-34-126(35-71-144)120-22-10-114(103-169)11-23-120)110-204-161(189)165(174-2,86-80-151(179)200-98-92-194-139-60-48-133(49-61-139)157(185)209-145-72-36-127(37-73-145)121-24-12-115(104-170)13-25-121)87-81-152(180)201-99-93-195-140-62-50-134(51-63-140)158(186)210-146-74-38-128(39-75-146)122-26-14-116(105-171)15-27-122/h4-75H,3,76-99,108-110H2,1H3
InChIKeyJCFAUWDUWGGEOL-UHFFFAOYSA-N
MW2815.89 g/mol
LogP27.65
Rot. Bonds70

About 3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate

3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate (PubChem CID 59253767) has the molecular formula C165H131N9O36 and a molecular weight of 2815.89 g/mol. Its IUPAC name is 3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate
PubChem CID59253767
Molecular FormulaC165H131N9O36
Molecular Weight2815.89 g/mol
Exact Mass2813.87
IUPAC Name3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate
SMILES[C-]#[N+]C(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)OCC(CC)(COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C165H131N9O36/c1-3-162(108-202-159(187)163(106-172,82-76-147(175)196-94-88-190-135-52-40-129(41-53-135)153(181)205-141-64-28-123(29-65-141)117-16-4-111(100-166)5-17-117)83-77-148(176)197-95-89-191-136-54-42-130(43-55-136)154(182)206-142-66-30-124(31-67-142)118-18-6-112(101-167)7-19-118,109-203-160(188)164(107-173,84-78-149(177)198-96-90-192-137-56-44-131(45-57-137)155(183)207-143-68-32-125(33-69-143)119-20-8-113(102-168)9-21-119)85-79-150(178)199-97-91-193-138-58-46-132(47-59-138)156(184)208-144-70-34-126(35-71-144)120-22-10-114(103-169)11-23-120)110-204-161(189)165(174-2,86-80-151(179)200-98-92-194-139-60-48-133(49-61-139)157(185)209-145-72-36-127(37-73-145)121-24-12-115(104-170)13-25-121)87-81-152(180)201-99-93-195-140-62-50-134(51-63-140)158(186)210-146-74-38-128(39-75-146)122-26-14-116(105-171)15-27-122/h4-75H,3,76-99,108-110H2,1H3
InChIKeyJCFAUWDUWGGEOL-UHFFFAOYSA-N
XLogP27.65
TPSA644.56 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds70
Heavy Atoms210
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002815.89
LogP ≤ 527.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate (CID 59253767) is 3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate is [C-]#[N+]C(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)OCC(CC)(COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate?
The InChIKey is JCFAUWDUWGGEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C165H131N9O36/c1-3-162(108-202-159(187)163(106-172,82-76-147(175)196-94-88-190-135-52-40-129(41-53-135)153(181)205-141-64-28-123(29-65-141)117-16-4-111(100-166)5-17-117)83-77-148(176)197-95-89-191-136-54-42-130(43-55-136)154(182)206-142-66-30-124(31-67-142)118-18-6-112(101-167)7-19-118,109-203-160(188)164(107-173,84-78-149(177)198-96-90-192-137-56-44-131(45-57-137)155(183)207-143-68-32-125(33-69-143)119-20-8-113(102-168)9-21-119)85-79-150(178)199-97-91-193-138-58-46-132(47-59-138)156(184)208-144-70-34-126(35-71-144)120-22-10-114(103-169)11-23-120)110-204-161(189)165(174-2,86-80-151(179)200-98-92-194-139-60-48-133(49-61-139)157(185)209-145-72-36-127(37-73-145)121-24-12-115(104-170)13-25-121)87-81-152(180)201-99-93-195-140-62-50-134(51-63-140)158(186)210-146-74-38-128(39-75-146)122-26-14-116(105-171)15-27-122/h4-75H,3,76-99,108-110H2,1H3.
What are the key properties of 3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate?
3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate has a molecular weight of 2815.89 g/mol, XLogP of 27.65, 70 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate is sourced from PubChem (CID 59253767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).