(E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid

C11H10Cl2O3 — CID 116866031

IUPAC(E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid
SMILESCOc1c(Cl)cc(Cl)cc1C/C=C/C(=O)O
InChIInChI=1S/C11H10Cl2O3/c1-16-11-7(3-2-4-10(14)15)5-8(12)6-9(11)13/h2,4-6H,3H2,1H3,(H,14,15)/b4-2+
InChIKeyDTLLHXXWDWWLKP-DUXPYHPUSA-N
MW261.10 g/mol
LogP3.19
Rot. Bonds4

About (E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid

(E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid (PubChem CID 116866031) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is (E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid
PubChem CID116866031
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Name(E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid
SMILESCOc1c(Cl)cc(Cl)cc1C/C=C/C(=O)O
InChIInChI=1S/C11H10Cl2O3/c1-16-11-7(3-2-4-10(14)15)5-8(12)6-9(11)13/h2,4-6H,3H2,1H3,(H,14,15)/b4-2+
InChIKeyDTLLHXXWDWWLKP-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

(E)-4-(5-chloro-2-methoxy-3-methylphenyl)but-2-enoic acid
CID 116866029
(E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid
CID 116866032
1,5-dichloro-3-ethyl-2-methoxybenzene
CID 71215672
methyl N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamate
CID 110782986
N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193602
2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 122036939
2-amino-3-(3,5-dichloro-2-methoxyphenyl)propanamide
CID 116850865
1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene
CID 82477195
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide
CID 115193935
1-(2-bromoethyl)-3,5-dichloro-2-methoxybenzene
CID 82489523
2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid (CID 116866031) is (E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid is COc1c(Cl)cc(Cl)cc1C/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid?
The InChIKey is DTLLHXXWDWWLKP-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-16-11-7(3-2-4-10(14)15)5-8(12)6-9(11)13/h2,4-6H,3H2,1H3,(H,14,15)/b4-2+.
What are the key properties of (E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid?
(E)-4-(3,5-dichloro-2-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-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 116866031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).