[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate

C33H26O7 — CID 68550288

IUPAC[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(C=CC(=O)C=Cc2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C33H26O7/c1-37-30-21-23(15-19-28(30)39-32(35)25-9-5-3-6-10-25)13-17-27(34)18-14-24-16-20-29(31(22-24)38-2)40-33(36)26-11-7-4-8-12-26/h3-22H,1-2H3
InChIKeyJKMBNNIPRVHQQL-UHFFFAOYSA-N
MW534.56 g/mol
LogP6.44
Rot. Bonds10

About [4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate

[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate (PubChem CID 68550288) has the molecular formula C33H26O7 and a molecular weight of 534.56 g/mol. Its IUPAC name is [4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
PubChem CID68550288
Molecular FormulaC33H26O7
Molecular Weight534.56 g/mol
Exact Mass534.17
IUPAC Name[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(C=CC(=O)C=Cc2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C33H26O7/c1-37-30-21-23(15-19-28(30)39-32(35)25-9-5-3-6-10-25)13-17-27(34)18-14-24-16-20-29(31(22-24)38-2)40-33(36)26-11-7-4-8-12-26/h3-22H,1-2H3
InChIKeyJKMBNNIPRVHQQL-UHFFFAOYSA-N
XLogP6.44
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
[2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 154387722
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 91690018
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate (CID 68550288) is [4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate is COc1cc(C=CC(=O)C=Cc2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate?
The InChIKey is JKMBNNIPRVHQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O7/c1-37-30-21-23(15-19-28(30)39-32(35)25-9-5-3-6-10-25)13-17-27(34)18-14-24-16-20-29(31(22-24)38-2)40-33(36)26-11-7-4-8-12-26/h3-22H,1-2H3.
What are the key properties of [4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate?
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate has a molecular weight of 534.56 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 68550288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).