3-chloro-4-methoxy-5-propan-2-ylbenzoic acid

C11H13ClO3 — CID 117329554

IUPAC3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1C(C)C
InChIInChI=1S/C11H13ClO3/c1-6(2)8-4-7(11(13)14)5-9(12)10(8)15-3/h4-6H,1-3H3,(H,13,14)
InChIKeyNHSJDQVNTLQJBG-UHFFFAOYSA-N
MW228.67 g/mol
LogP3.17
Rot. Bonds3

About 3-chloro-4-methoxy-5-propan-2-ylbenzoic acid

3-chloro-4-methoxy-5-propan-2-ylbenzoic acid (PubChem CID 117329554) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 3-chloro-4-methoxy-5-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
PubChem CID117329554
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1C(C)C
InChIInChI=1S/C11H13ClO3/c1-6(2)8-4-7(11(13)14)5-9(12)10(8)15-3/h4-6H,1-3H3,(H,13,14)
InChIKeyNHSJDQVNTLQJBG-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030
5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493585
3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
CID 67041821
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170
3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426
3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal
CID 117354184
5-[4-(3,5-dicarboxyphenyl)-2,3,5,6-tetramethoxyphenyl]benzene-1,3-dicarboxylic acid
CID 163207086
3-(butanoylamino)-5-chloro-4-methoxybenzoic acid
CID 25239385
2-(3-chloro-5-ethyl-2-methoxyphenyl)propanoic acid
CID 83899438
2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid
CID 82296347
3-chloro-5-[(3,4-dichlorobenzoyl)amino]-4-methoxybenzoic acid
CID 28668233
3-chloro-5-[(4-chlorobenzoyl)amino]-4-methoxybenzoic acid
CID 28667648

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-5-propan-2-ylbenzoic acid?
The IUPAC name of 3-chloro-4-methoxy-5-propan-2-ylbenzoic acid (CID 117329554) is 3-chloro-4-methoxy-5-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-chloro-4-methoxy-5-propan-2-ylbenzoic acid?
The canonical SMILES for 3-chloro-4-methoxy-5-propan-2-ylbenzoic acid is COc1c(Cl)cc(C(=O)O)cc1C(C)C.
What is the InChIKey of 3-chloro-4-methoxy-5-propan-2-ylbenzoic acid?
The InChIKey is NHSJDQVNTLQJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-6(2)8-4-7(11(13)14)5-9(12)10(8)15-3/h4-6H,1-3H3,(H,13,14).
What are the key properties of 3-chloro-4-methoxy-5-propan-2-ylbenzoic acid?
3-chloro-4-methoxy-5-propan-2-ylbenzoic acid has a molecular weight of 228.67 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-5-propan-2-ylbenzoic acid is sourced from PubChem (CID 117329554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).