[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C38H32O12 — CID 118547325

IUPAC[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H32O12/c1-3-34(39)46-23-5-22-44-29-12-6-26(7-13-29)37(42)49-32-18-20-33(21-19-32)50-38(43)28-10-16-31(17-11-28)48-36(41)27-8-14-30(15-9-27)45-24-25-47-35(40)4-2/h3-4,6-21H,1-2,5,22-25H2
InChIKeyOVXOJLKPLWBBCM-UHFFFAOYSA-N
MW680.66 g/mol
LogP5.95
Rot. Bonds17

About [4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 118547325) has the molecular formula C38H32O12 and a molecular weight of 680.66 g/mol. Its IUPAC name is [4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID118547325
Molecular FormulaC38H32O12
Molecular Weight680.66 g/mol
Exact Mass680.19
IUPAC Name[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H32O12/c1-3-34(39)46-23-5-22-44-29-12-6-26(7-13-29)37(42)49-32-18-20-33(21-19-32)50-38(43)28-10-16-31(17-11-28)48-36(41)27-8-14-30(15-9-27)45-24-25-47-35(40)4-2/h3-4,6-21H,1-2,5,22-25H2
InChIKeyOVXOJLKPLWBBCM-UHFFFAOYSA-N
XLogP5.95
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.66
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969
[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20789540
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 118216332

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of [4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 118547325) is [4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for [4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for [4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is OVXOJLKPLWBBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O12/c1-3-34(39)46-23-5-22-44-29-12-6-26(7-13-29)37(42)49-32-18-20-33(21-19-32)50-38(43)28-10-16-31(17-11-28)48-36(41)27-8-14-30(15-9-27)45-24-25-47-35(40)4-2/h3-4,6-21H,1-2,5,22-25H2.
What are the key properties of [4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 680.66 g/mol, XLogP of 5.95, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 118547325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).