[3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C33H28O10 — CID 140902714

IUPAC[3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)C=C)cc3)c3c2C(=O)CC3)cc1
InChIInChI=1S/C33H28O10/c1-3-29(35)40-20-6-5-19-39-23-11-7-21(8-12-23)33(38)43-28-18-17-27(25-15-16-26(34)31(25)28)42-32(37)22-9-13-24(14-10-22)41-30(36)4-2/h3-4,7-14,17-18H,1-2,5-6,15-16,19-20H2
InChIKeyCEZJUDBLACFNSE-UHFFFAOYSA-N
MW584.58 g/mol
LogP5.23
Rot. Bonds13

About [3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 140902714) has the molecular formula C33H28O10 and a molecular weight of 584.58 g/mol. Its IUPAC name is [3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID140902714
Molecular FormulaC33H28O10
Molecular Weight584.58 g/mol
Exact Mass584.17
IUPAC Name[3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)C=C)cc3)c3c2C(=O)CC3)cc1
InChIInChI=1S/C33H28O10/c1-3-29(35)40-20-6-5-19-39-23-11-7-21(8-12-23)33(38)43-28-18-17-27(25-15-16-26(34)31(25)28)42-32(37)22-9-13-24(14-10-22)41-30(36)4-2/h3-4,7-14,17-18H,1-2,5-6,15-16,19-20H2
InChIKeyCEZJUDBLACFNSE-UHFFFAOYSA-N
XLogP5.23
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 137454130
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
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
[1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate
CID 118100011
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325

Frequently Asked Questions

What is the IUPAC name of [3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 140902714) is [3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)C=C)cc3)c3c2C(=O)CC3)cc1.
What is the InChIKey of [3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is CEZJUDBLACFNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O10/c1-3-29(35)40-20-6-5-19-39-23-11-7-21(8-12-23)33(38)43-28-18-17-27(25-15-16-26(34)31(25)28)42-32(37)22-9-13-24(14-10-22)41-30(36)4-2/h3-4,7-14,17-18H,1-2,5-6,15-16,19-20H2.
What are the key properties of [3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 584.58 g/mol, XLogP of 5.23, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 140902714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).