2-chloro-3-(3,4-dichlorophenyl)butanoic acid

C10H9Cl3O2 — CID 83662565

IUPAC2-chloro-3-(3,4-dichlorophenyl)butanoic acid
SMILESCC(c1ccc(Cl)c(Cl)c1)C(Cl)C(=O)O
InChIInChI=1S/C10H9Cl3O2/c1-5(9(13)10(14)15)6-2-3-7(11)8(12)4-6/h2-5,9H,1H3,(H,14,15)
InChIKeyMDCDTEUNIRHYPN-UHFFFAOYSA-N
MW267.54 g/mol
LogP3.79
Rot. Bonds3

About 2-chloro-3-(3,4-dichlorophenyl)butanoic acid

2-chloro-3-(3,4-dichlorophenyl)butanoic acid (PubChem CID 83662565) has the molecular formula C10H9Cl3O2 and a molecular weight of 267.54 g/mol. Its IUPAC name is 2-chloro-3-(3,4-dichlorophenyl)butanoic acid.

Molecular Properties

Compound Name2-chloro-3-(3,4-dichlorophenyl)butanoic acid
PubChem CID83662565
Molecular FormulaC10H9Cl3O2
Molecular Weight267.54 g/mol
Exact Mass265.97
IUPAC Name2-chloro-3-(3,4-dichlorophenyl)butanoic acid
SMILESCC(c1ccc(Cl)c(Cl)c1)C(Cl)C(=O)O
InChIInChI=1S/C10H9Cl3O2/c1-5(9(13)10(14)15)6-2-3-7(11)8(12)4-6/h2-5,9H,1H3,(H,14,15)
InChIKeyMDCDTEUNIRHYPN-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 ≤ 500267.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(3,4-dichlorophenyl)propanoic acid
CID 131874584
3-(3,4-dichlorophenyl)-2-methylbutanal
CID 123198585
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
N-tert-butyl-2-chloro-2-(3,4-dichlorophenyl)acetamide
CID 55047578
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
1,2-dichloro-4-(3-chlorohexan-2-yl)benzene
CID 83051567
1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol
CID 103456454
2-(3,4-dichlorophenyl)hexanoic acid
CID 18626644
CID 87727172
CID 87727172
(4R)-6-amino-4-(3,4-dichlorophenyl)-2-methylhexan-3-one
CID 155260604
(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3,4-dichlorophenyl)butanoic acid?
The IUPAC name of 2-chloro-3-(3,4-dichlorophenyl)butanoic acid (CID 83662565) is 2-chloro-3-(3,4-dichlorophenyl)butanoic acid.
What is the SMILES notation for 2-chloro-3-(3,4-dichlorophenyl)butanoic acid?
The canonical SMILES for 2-chloro-3-(3,4-dichlorophenyl)butanoic acid is CC(c1ccc(Cl)c(Cl)c1)C(Cl)C(=O)O.
What is the InChIKey of 2-chloro-3-(3,4-dichlorophenyl)butanoic acid?
The InChIKey is MDCDTEUNIRHYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O2/c1-5(9(13)10(14)15)6-2-3-7(11)8(12)4-6/h2-5,9H,1H3,(H,14,15).
What are the key properties of 2-chloro-3-(3,4-dichlorophenyl)butanoic acid?
2-chloro-3-(3,4-dichlorophenyl)butanoic acid has a molecular weight of 267.54 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 2-chloro-3-(3,4-dichlorophenyl)butanoic acid is sourced from PubChem (CID 83662565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).