[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate

C25H22O5 — CID 3526792

IUPAC[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccccc2OC(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C25H22O5/c1-17-8-10-19(11-9-17)25(27)30-23-7-5-4-6-18(23)12-15-22(26)21-14-13-20(28-2)16-24(21)29-3/h4-16H,1-3H3
InChIKeyIPQQCGBNWRDMIR-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.13
Rot. Bonds7

About [2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate

[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (PubChem CID 3526792) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
PubChem CID3526792
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccccc2OC(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C25H22O5/c1-17-8-10-19(11-9-17)25(27)30-23-7-5-4-6-18(23)12-15-22(26)21-14-13-20(28-2)16-24(21)29-3/h4-16H,1-3H3
InChIKeyIPQQCGBNWRDMIR-UHFFFAOYSA-N
XLogP5.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3526790
(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3558717
[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate
CID 2919177
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 5089614
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
CID 5088439
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (CID 3526792) is [2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is COc1ccc(C(=O)C=Cc2ccccc2OC(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of [2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The InChIKey is IPQQCGBNWRDMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c1-17-8-10-19(11-9-17)25(27)30-23-7-5-4-6-18(23)12-15-22(26)21-14-13-20(28-2)16-24(21)29-3/h4-16H,1-3H3.
What are the key properties of [2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate has a molecular weight of 402.45 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 3526792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).