3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid

C11H13ClO3 — CID 82366779

IUPAC3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid
SMILESCOc1ccc(C(Cl)CC(=O)O)cc1C
InChIInChI=1S/C11H13ClO3/c1-7-5-8(3-4-10(7)15-2)9(12)6-11(13)14/h3-5,9H,6H2,1-2H3,(H,13,14)
InChIKeyKIXAPLVVFHIKPS-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.76
Rot. Bonds4

About 3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid

3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid (PubChem CID 82366779) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid
PubChem CID82366779
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid
SMILESCOc1ccc(C(Cl)CC(=O)O)cc1C
InChIInChI=1S/C11H13ClO3/c1-7-5-8(3-4-10(7)15-2)9(12)6-11(13)14/h3-5,9H,6H2,1-2H3,(H,13,14)
InChIKeyKIXAPLVVFHIKPS-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid
CID 82214763
3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366778
(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103667597
4-(1-chloroethyl)-1-methoxy-2-methylbenzene
CID 61084240
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
methyl 3-(4-methoxy-3-methylphenyl)-4-methylpentanoate
CID 112508803
2-hydroxy-2-(4-methoxy-3-methylphenyl)-1-phenylethanone
CID 129094734
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 83955360
3,4-dihydroxy-4-(4-methoxy-3-methylphenyl)butanamide
CID 171899098
4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene
CID 63434623
N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine
CID 82214749

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid?
The IUPAC name of 3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid (CID 82366779) is 3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid?
The canonical SMILES for 3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid is COc1ccc(C(Cl)CC(=O)O)cc1C.
What is the InChIKey of 3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid?
The InChIKey is KIXAPLVVFHIKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7-5-8(3-4-10(7)15-2)9(12)6-11(13)14/h3-5,9H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid?
3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid has a molecular weight of 228.67 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid is sourced from PubChem (CID 82366779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).