[1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate

C33H32O9 — CID 59776095

IUPAC[1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate
SMILESC=CC(=O)OCCCOc1ccc(OCCCOC(=O)C=C)c(C(OC(=O)c2ccccc2)C(=O)c2ccccc2)c1
InChIInChI=1S/C33H32O9/c1-3-29(34)40-21-11-19-38-26-17-18-28(39-20-12-22-41-30(35)4-2)27(23-26)32(31(36)24-13-7-5-8-14-24)42-33(37)25-15-9-6-10-16-25/h3-10,13-18,23,32H,1-2,11-12,19-22H2
InChIKeyOJQKQPVETQYAAV-UHFFFAOYSA-N
MW572.61 g/mol
LogP5.46
Rot. Bonds17

About [1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate

[1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate (PubChem CID 59776095) has the molecular formula C33H32O9 and a molecular weight of 572.61 g/mol. Its IUPAC name is [1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate.

Molecular Properties

Compound Name[1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate
PubChem CID59776095
Molecular FormulaC33H32O9
Molecular Weight572.61 g/mol
Exact Mass572.20
IUPAC Name[1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate
SMILESC=CC(=O)OCCCOc1ccc(OCCCOC(=O)C=C)c(C(OC(=O)c2ccccc2)C(=O)c2ccccc2)c1
InChIInChI=1S/C33H32O9/c1-3-29(34)40-21-11-19-38-26-17-18-28(39-20-12-22-41-30(35)4-2)27(23-26)32(31(36)24-13-7-5-8-14-24)42-33(37)25-15-9-6-10-16-25/h3-10,13-18,23,32H,1-2,11-12,19-22H2
InChIKeyOJQKQPVETQYAAV-UHFFFAOYSA-N
XLogP5.46
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate
CID 140974626
[1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate
CID 59776104
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
2-[3-(1-methylsulfonyloxy-2-oxo-2-phenylethyl)phenoxy]ethyl prop-2-enoate
CID 59776107
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572

Frequently Asked Questions

What is the IUPAC name of [1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate?
The IUPAC name of [1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate (CID 59776095) is [1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate.
What is the SMILES notation for [1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate?
The canonical SMILES for [1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate is C=CC(=O)OCCCOc1ccc(OCCCOC(=O)C=C)c(C(OC(=O)c2ccccc2)C(=O)c2ccccc2)c1.
What is the InChIKey of [1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate?
The InChIKey is OJQKQPVETQYAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O9/c1-3-29(34)40-21-11-19-38-26-17-18-28(39-20-12-22-41-30(35)4-2)27(23-26)32(31(36)24-13-7-5-8-14-24)42-33(37)25-15-9-6-10-16-25/h3-10,13-18,23,32H,1-2,11-12,19-22H2.
What are the key properties of [1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate?
[1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate has a molecular weight of 572.61 g/mol, XLogP of 5.46, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,5-bis(3-prop-2-enoyloxypropoxy)phenyl]-2-oxo-2-phenylethyl] benzoate is sourced from PubChem (CID 59776095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).