[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate

C137H148O36 — CID 101221730

IUPAC[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOCC(COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)cc6)c(C)c5)cc4)(COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)cc6)c(C)c5)cc4)COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)cc6)c(C)c5)cc4)cc3)cc2C)cc1
InChIInChI=1S/C137H148O36/c1-9-125(138)162-81-25-17-13-21-77-154-109-57-41-105(42-58-109)133(146)170-121-69-65-117(89-97(121)5)166-129(142)101-33-49-113(50-34-101)158-85-29-73-150-93-137(94-151-74-30-86-159-114-51-35-102(36-52-114)130(143)167-118-66-70-122(98(6)90-118)171-134(147)106-43-59-110(60-44-106)155-78-22-14-18-26-82-163-126(139)10-2,95-152-75-31-87-160-115-53-37-103(38-54-115)131(144)168-119-67-71-123(99(7)91-119)172-135(148)107-45-61-111(62-46-107)156-79-23-15-19-27-83-164-127(140)11-3)96-153-76-32-88-161-116-55-39-104(40-56-116)132(145)169-120-68-72-124(100(8)92-120)173-136(149)108-47-63-112(64-48-108)157-80-24-16-20-28-84-165-128(141)12-4/h9-12,33-72,89-92H,1-4,13-32,73-88,93-96H2,5-8H3
InChIKeyFEINPVAAYKIUPX-UHFFFAOYSA-N
MW2370.65 g/mol
LogP25.58
Rot. Bonds80

About [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate

[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate (PubChem CID 101221730) has the molecular formula C137H148O36 and a molecular weight of 2370.65 g/mol. Its IUPAC name is [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate.

Molecular Properties

Compound Name[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate
PubChem CID101221730
Molecular FormulaC137H148O36
Molecular Weight2370.65 g/mol
Exact Mass2368.98
IUPAC Name[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOCC(COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)cc6)c(C)c5)cc4)(COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)cc6)c(C)c5)cc4)COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)cc6)c(C)c5)cc4)cc3)cc2C)cc1
InChIInChI=1S/C137H148O36/c1-9-125(138)162-81-25-17-13-21-77-154-109-57-41-105(42-58-109)133(146)170-121-69-65-117(89-97(121)5)166-129(142)101-33-49-113(50-34-101)158-85-29-73-150-93-137(94-151-74-30-86-159-114-51-35-102(36-52-114)130(143)167-118-66-70-122(98(6)90-118)171-134(147)106-43-59-110(60-44-106)155-78-22-14-18-26-82-163-126(139)10-2,95-152-75-31-87-160-115-53-37-103(38-54-115)131(144)168-119-67-71-123(99(7)91-119)172-135(148)107-45-61-111(62-46-107)156-79-23-15-19-27-83-164-127(140)11-3)96-153-76-32-88-161-116-55-39-104(40-56-116)132(145)169-120-68-72-124(100(8)92-120)173-136(149)108-47-63-112(64-48-108)157-80-24-16-20-28-84-165-128(141)12-4/h9-12,33-72,89-92H,1-4,13-32,73-88,93-96H2,5-8H3
InChIKeyFEINPVAAYKIUPX-UHFFFAOYSA-N
XLogP25.58
TPSA426.36 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds80
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002370.65
LogP ≤ 525.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate with MolForge

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Related Compounds

ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[4-[2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 160787074
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate
CID 137394835
[2-methyl-4-[1-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethenoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 144875477
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[4-[4-(3-prop-2-enoxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoxypropoxy)benzoate;2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 157356847
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
[2-methyl-4-[4-(2-prop-2-enoyloxyethoxymethoxy)benzoyl]oxyphenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoate
CID 137454184

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate?
The IUPAC name of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate (CID 101221730) is [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate.
What is the SMILES notation for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate?
The canonical SMILES for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOCC(COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)cc6)c(C)c5)cc4)(COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)cc6)c(C)c5)cc4)COCCCOc4ccc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)cc6)c(C)c5)cc4)cc3)cc2C)cc1.
What is the InChIKey of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate?
The InChIKey is FEINPVAAYKIUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C137H148O36/c1-9-125(138)162-81-25-17-13-21-77-154-109-57-41-105(42-58-109)133(146)170-121-69-65-117(89-97(121)5)166-129(142)101-33-49-113(50-34-101)158-85-29-73-150-93-137(94-151-74-30-86-159-114-51-35-102(36-52-114)130(143)167-118-66-70-122(98(6)90-118)171-134(147)106-43-59-110(60-44-106)155-78-22-14-18-26-82-163-126(139)10-2,95-152-75-31-87-160-115-53-37-103(38-54-115)131(144)168-119-67-71-123(99(7)91-119)172-135(148)107-45-61-111(62-46-107)156-79-23-15-19-27-83-164-127(140)11-3)96-153-76-32-88-161-116-55-39-104(40-56-116)132(145)169-120-68-72-124(100(8)92-120)173-136(149)108-47-63-112(64-48-108)157-80-24-16-20-28-84-165-128(141)12-4/h9-12,33-72,89-92H,1-4,13-32,73-88,93-96H2,5-8H3.
What are the key properties of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate?
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate has a molecular weight of 2370.65 g/mol, XLogP of 25.58, 80 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate is sourced from PubChem (CID 101221730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).