[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate

C25H22O6 — CID 5089760

IUPAC[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2C=CC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H22O6/c1-28-22-15-19(16-23(29-2)24(22)30-3)25(27)31-21-12-8-7-11-18(21)13-14-20(26)17-9-5-4-6-10-17/h4-16H,1-3H3
InChIKeyVHUYJIKHLYDYLK-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.83
Rot. Bonds8

About [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate

[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 5089760) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
PubChem CID5089760
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2C=CC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H22O6/c1-28-22-15-19(16-23(29-2)24(22)30-3)25(27)31-21-12-8-7-11-18(21)13-14-20(26)17-9-5-4-6-10-17/h4-16H,1-3H3
InChIKeyVHUYJIKHLYDYLK-UHFFFAOYSA-N
XLogP4.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
CID 5088439
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318
[2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126012969
[2-methoxy-6-(3-oxo-3-phenylprop-1-enyl)phenyl] N,N-dimethylcarbamate
CID 4901706
(E)-3-[2-(4-fluorophenyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118725330
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811

Frequently Asked Questions

What is the IUPAC name of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate (CID 5089760) is [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2C=CC(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is VHUYJIKHLYDYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O6/c1-28-22-15-19(16-23(29-2)24(22)30-3)25(27)31-21-12-8-7-11-18(21)13-14-20(26)17-9-5-4-6-10-17/h4-16H,1-3H3.
What are the key properties of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate?
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 418.45 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 5089760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).