bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate

C145H196O22 — CID 102582607

IUPACbis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3cc(OCCCCCOc4cc(C(=O)Oc5ccc(C(=O)Oc6ccc(OCCCCCCCCCCCCCCCCCC)cc6)cc5)cc(C(=O)Oc5ccc(C(=O)Oc6ccc(OCCCCCCCCCCCCCCCCCC)cc6)cc5)c4)cc(C(=O)Oc4ccc(C(=O)Oc5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C145H196O22/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-66-104-154-124-88-96-132(97-89-124)160-138(146)116-72-80-128(81-73-116)164-142(150)120-110-121(143(151)165-129-82-74-117(75-83-129)139(147)161-133-98-90-125(91-99-133)155-105-67-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)113-136(112-120)158-108-70-65-71-109-159-137-114-122(144(152)166-130-84-76-118(77-85-130)140(148)162-134-100-92-126(93-101-134)156-106-68-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)111-123(115-137)145(153)167-131-86-78-119(79-87-131)141(149)163-135-102-94-127(95-103-135)157-107-69-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h72-103,110-115H,5-71,104-109H2,1-4H3
InChIKeyUFYFZHCZEBCSHQ-UHFFFAOYSA-N
MW2291.14 g/mol
LogP40.63
Rot. Bonds96

About bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate

bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate (PubChem CID 102582607) has the molecular formula C145H196O22 and a molecular weight of 2291.14 g/mol. Its IUPAC name is bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
PubChem CID102582607
Molecular FormulaC145H196O22
Molecular Weight2291.14 g/mol
Exact Mass2289.42
IUPAC Namebis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3cc(OCCCCCOc4cc(C(=O)Oc5ccc(C(=O)Oc6ccc(OCCCCCCCCCCCCCCCCCC)cc6)cc5)cc(C(=O)Oc5ccc(C(=O)Oc6ccc(OCCCCCCCCCCCCCCCCCC)cc6)cc5)c4)cc(C(=O)Oc4ccc(C(=O)Oc5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C145H196O22/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-66-104-154-124-88-96-132(97-89-124)160-138(146)116-72-80-128(81-73-116)164-142(150)120-110-121(143(151)165-129-82-74-117(75-83-129)139(147)161-133-98-90-125(91-99-133)155-105-67-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)113-136(112-120)158-108-70-65-71-109-159-137-114-122(144(152)166-130-84-76-118(77-85-130)140(148)162-134-100-92-126(93-101-134)156-106-68-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)111-123(115-137)145(153)167-131-86-78-119(79-87-131)141(149)163-135-102-94-127(95-103-135)157-107-69-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h72-103,110-115H,5-71,104-109H2,1-4H3
InChIKeyUFYFZHCZEBCSHQ-UHFFFAOYSA-N
XLogP40.63
TPSA265.78 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds96
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002291.14
LogP ≤ 540.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate?
The IUPAC name of bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate (CID 102582607) is bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate is CCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3cc(OCCCCCOc4cc(C(=O)Oc5ccc(C(=O)Oc6ccc(OCCCCCCCCCCCCCCCCCC)cc6)cc5)cc(C(=O)Oc5ccc(C(=O)Oc6ccc(OCCCCCCCCCCCCCCCCCC)cc6)cc5)c4)cc(C(=O)Oc4ccc(C(=O)Oc5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate?
The InChIKey is UFYFZHCZEBCSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C145H196O22/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-66-104-154-124-88-96-132(97-89-124)160-138(146)116-72-80-128(81-73-116)164-142(150)120-110-121(143(151)165-129-82-74-117(75-83-129)139(147)161-133-98-90-125(91-99-133)155-105-67-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)113-136(112-120)158-108-70-65-71-109-159-137-114-122(144(152)166-130-84-76-118(77-85-130)140(148)162-134-100-92-126(93-101-134)156-106-68-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)111-123(115-137)145(153)167-131-86-78-119(79-87-131)141(149)163-135-102-94-127(95-103-135)157-107-69-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h72-103,110-115H,5-71,104-109H2,1-4H3.
What are the key properties of bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate?
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate has a molecular weight of 2291.14 g/mol, XLogP of 40.63, 96 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 102582607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).