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

C11H10Cl2O2 — CID 70041410

IUPAC4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid
SMILESCc1c(Cl)cc(Cl)cc1C=CCC(=O)O
InChIInChI=1S/C11H10Cl2O2/c1-7-8(3-2-4-11(14)15)5-9(12)6-10(7)13/h2-3,5-6H,4H2,1H3,(H,14,15)
InChIKeyWPIFYBMTFOVWDJ-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.79
Rot. Bonds3

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

4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid (PubChem CID 70041410) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid
PubChem CID70041410
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid
SMILESCc1c(Cl)cc(Cl)cc1C=CCC(=O)O
InChIInChI=1S/C11H10Cl2O2/c1-7-8(3-2-4-11(14)15)5-9(12)6-10(7)13/h2-3,5-6H,4H2,1H3,(H,14,15)
InChIKeyWPIFYBMTFOVWDJ-UHFFFAOYSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid?
The IUPAC name of 4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid (CID 70041410) is 4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid is Cc1c(Cl)cc(Cl)cc1C=CCC(=O)O.
What is the InChIKey of 4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid?
The InChIKey is WPIFYBMTFOVWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-7-8(3-2-4-11(14)15)5-9(12)6-10(7)13/h2-3,5-6H,4H2,1H3,(H,14,15).
What are the key properties of 4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid?
4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid has a molecular weight of 245.10 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 70041410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).