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

C26H24O6 — CID 6124128

IUPAC[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)c(OC)c1
InChIInChI=1S/C26H24O6/c1-17-5-9-19(10-6-17)26(28)32-23-14-8-18(15-25(23)31-4)7-13-22(27)21-12-11-20(29-2)16-24(21)30-3/h5-16H,1-4H3/b13-7+
InChIKeyMTKKTWGRSGNECX-NTUHNPAUSA-N
MW432.47 g/mol
LogP5.14
Rot. Bonds8

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

[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 6124128) has the molecular formula C26H24O6 and a molecular weight of 432.47 g/mol. Its IUPAC name is [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID6124128
Molecular FormulaC26H24O6
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)c(OC)c1
InChIInChI=1S/C26H24O6/c1-17-5-9-19(10-6-17)26(28)32-23-14-8-18(15-25(23)31-4)7-13-22(27)21-12-11-20(29-2)16-24(21)30-3/h5-16H,1-4H3/b13-7+
InChIKeyMTKKTWGRSGNECX-NTUHNPAUSA-N
XLogP5.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.14
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

[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
CID 6125805
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 3526792
[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate
CID 2919124
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-phenoxyphenyl)prop-2-en-1-one
CID 71593022
[3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 156891841
[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
CID 3721113
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate (CID 6124128) is [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate is COc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)c(OC)c1.
What is the InChIKey of [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is MTKKTWGRSGNECX-NTUHNPAUSA-N. The full InChI is InChI=1S/C26H24O6/c1-17-5-9-19(10-6-17)26(28)32-23-14-8-18(15-25(23)31-4)7-13-22(27)21-12-11-20(29-2)16-24(21)30-3/h5-16H,1-4H3/b13-7+.
What are the key properties of [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate?
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 432.47 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 6124128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).