[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate

C37H26O8 — CID 46735342

IUPAC[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
SMILESCOc1cc(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)c1C(=O)/C=C/c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C37H26O8/c1-42-32-23-30(44-36(40)27-13-7-3-8-14-27)24-33(45-37(41)28-15-9-4-10-16-28)34(32)31(38)22-19-25-17-20-29(21-18-25)43-35(39)26-11-5-2-6-12-26/h2-24H,1H3/b22-19+
InChIKeyBPIKSFWOAWUAOS-ZBJSNUHESA-N
MW598.61 g/mol
LogP7.25
Rot. Bonds10

About [4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate

[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate (PubChem CID 46735342) has the molecular formula C37H26O8 and a molecular weight of 598.61 g/mol. Its IUPAC name is [4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
PubChem CID46735342
Molecular FormulaC37H26O8
Molecular Weight598.61 g/mol
Exact Mass598.16
IUPAC Name[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
SMILESCOc1cc(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)c1C(=O)/C=C/c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C37H26O8/c1-42-32-23-30(44-36(40)27-13-7-3-8-14-27)24-33(45-37(41)28-15-9-4-10-16-28)34(32)31(38)22-19-25-17-20-29(21-18-25)43-35(39)26-11-5-2-6-12-26/h2-24H,1H3/b22-19+
InChIKeyBPIKSFWOAWUAOS-ZBJSNUHESA-N
XLogP7.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 20542196
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3501822
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 5089614
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276439
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996
[3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 156891841
3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10405090
[3,5-dimethoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate
CID 54364260

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate (CID 46735342) is [4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate is COc1cc(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)c1C(=O)/C=C/c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate?
The InChIKey is BPIKSFWOAWUAOS-ZBJSNUHESA-N. The full InChI is InChI=1S/C37H26O8/c1-42-32-23-30(44-36(40)27-13-7-3-8-14-27)24-33(45-37(41)28-15-9-4-10-16-28)34(32)31(38)22-19-25-17-20-29(21-18-25)43-35(39)26-11-5-2-6-12-26/h2-24H,1H3/b22-19+.
What are the key properties of [4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate?
[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate has a molecular weight of 598.61 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 46735342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).