(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate

C12H11O5- — CID 6986520

IUPAC(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C=C/C(=O)[O-])c(OC)c1
InChIInChI=1S/C12H12O5/c1-16-8-3-4-9(11(7-8)17-2)10(13)5-6-12(14)15/h3-7H,1-2H3,(H,14,15)/p-1/b6-5+
InChIKeyCGJMPMCLHKGKJV-AATRIKPKSA-M
MW235.22 g/mol
LogP0.19
Rot. Bonds5

About (E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate

(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate (PubChem CID 6986520) has the molecular formula C12H11O5- and a molecular weight of 235.22 g/mol. Its IUPAC name is (E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate
PubChem CID6986520
Molecular FormulaC12H11O5-
Molecular Weight235.22 g/mol
Exact Mass235.06
IUPAC Name(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C=C/C(=O)[O-])c(OC)c1
InChIInChI=1S/C12H12O5/c1-16-8-3-4-9(11(7-8)17-2)10(13)5-6-12(14)15/h3-7H,1-2H3,(H,14,15)/p-1/b6-5+
InChIKeyCGJMPMCLHKGKJV-AATRIKPKSA-M
XLogP0.19
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)
CID 20840603
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one
CID 103454091
2,4-dimethoxybenzoate
CID 6947027
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
(E)-1-(2,4-dimethoxyphenyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
CID 6446756
(Z)-3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 92909351
(E)-3-(2,6-difluorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 17391329

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of (E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate (CID 6986520) is (E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate is COc1ccc(C(=O)/C=C/C(=O)[O-])c(OC)c1.
What is the InChIKey of (E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is CGJMPMCLHKGKJV-AATRIKPKSA-M. The full InChI is InChI=1S/C12H12O5/c1-16-8-3-4-9(11(7-8)17-2)10(13)5-6-12(14)15/h3-7H,1-2H3,(H,14,15)/p-1/b6-5+.
What are the key properties of (E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate?
(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 235.22 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 6986520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).