(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid

C12H13ClO4 — CID 170873206

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C)C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C12H13ClO4/c1-7(12(14)15)4-8-5-9(13)11(17-3)10(6-8)16-2/h4-6H,1-3H3,(H,14,15)/b7-4+
InChIKeyJQQAYSOMTRGOIR-QPJJXVBHSA-N
MW256.68 g/mol
LogP2.85
Rot. Bonds4

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 170873206) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
PubChem CID170873206
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C)C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C12H13ClO4/c1-7(12(14)15)4-8-5-9(13)11(17-3)10(6-8)16-2/h4-6H,1-3H3,(H,14,15)/b7-4+
InChIKeyJQQAYSOMTRGOIR-QPJJXVBHSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873128
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 112720011
3-(3-chloro-4,5-dimethoxyphenyl)-N,2-dimethylprop-2-en-1-amine
CID 79341614
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 4768500
2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methylbutan-1-ol
CID 79335570
(E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873346
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid (CID 170873206) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid is COc1cc(/C=C(\C)C(=O)O)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is JQQAYSOMTRGOIR-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-7(12(14)15)4-8-5-9(13)11(17-3)10(6-8)16-2/h4-6H,1-3H3,(H,14,15)/b7-4+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).