[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate

C25H22O5 — CID 3526790

IUPAC[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C25H22O5/c1-17-4-6-20(7-5-17)25(27)30-21-12-8-18(9-13-21)23(26)15-11-19-10-14-22(28-2)16-24(19)29-3/h4-16H,1-3H3
InChIKeyPRLRLAFIIFWLNG-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.13
Rot. Bonds7

About [4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate

[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate (PubChem CID 3526790) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is [4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
PubChem CID3526790
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C25H22O5/c1-17-4-6-20(7-5-17)25(27)30-21-12-8-18(9-13-21)23(26)15-11-19-10-14-22(28-2)16-24(19)29-3/h4-16H,1-3H3
InChIKeyPRLRLAFIIFWLNG-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

[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 3526792
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304
[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 6124750
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
(E)-3-(2,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557240
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
N-[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 71935173
[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 71324556
[4-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-methylbenzoate
CID 3526800
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate (CID 3526790) is [4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate is COc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)c(OC)c1.
What is the InChIKey of [4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
The InChIKey is PRLRLAFIIFWLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c1-17-4-6-20(7-5-17)25(27)30-21-12-8-18(9-13-21)23(26)15-11-19-10-14-22(28-2)16-24(19)29-3/h4-16H,1-3H3.
What are the key properties of [4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]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 [4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 3526790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).