(E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid

C11H10Cl2O3 — CID 116866032

IUPAC(E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid
SMILESCOc1cc(Cl)c(C/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C11H10Cl2O3/c1-16-10-6-8(12)7(5-9(10)13)3-2-4-11(14)15/h2,4-6H,3H2,1H3,(H,14,15)/b4-2+
InChIKeyOUVHQZWOBRNPMO-DUXPYHPUSA-N
MW261.10 g/mol
LogP3.19
Rot. Bonds4

About (E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid

(E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid (PubChem CID 116866032) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is (E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid
PubChem CID116866032
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Name(E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid
SMILESCOc1cc(Cl)c(C/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C11H10Cl2O3/c1-16-10-6-8(12)7(5-9(10)13)3-2-4-11(14)15/h2,4-6H,3H2,1H3,(H,14,15)/b4-2+
InChIKeyOUVHQZWOBRNPMO-DUXPYHPUSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
(E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid
CID 116866031
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)but-2-enoic acid
CID 116866029
2-(5-chloro-2-fluoro-4-methoxyphenyl)acetic acid
CID 56840543
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
2-(2,5-dichloro-4-methoxyphenyl)ethylurea
CID 115168522
4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 2803499
1-chloro-4-ethyl-2,5-dimethoxybenzene
CID 71132798
(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid
CID 115236996
2-(2-bromo-4-chloro-5-methoxyphenyl)acetic acid
CID 84811630
2-(5-chloro-2-ethyl-4-methoxyphenyl)ethanol
CID 117306101
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid (CID 116866032) is (E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid is COc1cc(Cl)c(C/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid?
The InChIKey is OUVHQZWOBRNPMO-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-16-10-6-8(12)7(5-9(10)13)3-2-4-11(14)15/h2,4-6H,3H2,1H3,(H,14,15)/b4-2+.
What are the key properties of (E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid?
(E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid has a molecular weight of 261.10 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 116866032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).