4-butyl-3-chloro-2-methoxybenzoic acid

C12H15ClO3 — CID 54291351

IUPAC4-butyl-3-chloro-2-methoxybenzoic acid
SMILESCCCCc1ccc(C(=O)O)c(OC)c1Cl
InChIInChI=1S/C12H15ClO3/c1-3-4-5-8-6-7-9(12(14)15)11(16-2)10(8)13/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyRXSPVJORQQOHDU-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.39
Rot. Bonds5

About 4-butyl-3-chloro-2-methoxybenzoic acid

4-butyl-3-chloro-2-methoxybenzoic acid (PubChem CID 54291351) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 4-butyl-3-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-butyl-3-chloro-2-methoxybenzoic acid
PubChem CID54291351
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name4-butyl-3-chloro-2-methoxybenzoic acid
SMILESCCCCc1ccc(C(=O)O)c(OC)c1Cl
InChIInChI=1S/C12H15ClO3/c1-3-4-5-8-6-7-9(12(14)15)11(16-2)10(8)13/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyRXSPVJORQQOHDU-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-hexyl-2-methoxybenzoic acid
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4,6-dibutylbenzene-1,3-dicarboxylic acid
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4-(hydroxymethyl)-2,3-dimethoxybenzoic acid
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2,4-dibutylbenzene-1,3-dicarboxylic acid
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2-butoxy-3-butylbenzoic acid
CID 22223226
lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid
CID 158976958
4,5-dibutylphthalic acid
CID 57316661
2-heptyl-4-methoxybenzoic acid
CID 174870119
butan-1-amine;2,3-diamino-4-butylbenzoic acid
CID 70385290

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-butyl-3-chloro-2-methoxybenzoic acid (CID 54291351) is 4-butyl-3-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-butyl-3-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-butyl-3-chloro-2-methoxybenzoic acid is CCCCc1ccc(C(=O)O)c(OC)c1Cl.
What is the InChIKey of 4-butyl-3-chloro-2-methoxybenzoic acid?
The InChIKey is RXSPVJORQQOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-3-4-5-8-6-7-9(12(14)15)11(16-2)10(8)13/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-butyl-3-chloro-2-methoxybenzoic acid?
4-butyl-3-chloro-2-methoxybenzoic acid has a molecular weight of 242.70 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 54291351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).