3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid

C16H17ClO3 — CID 117472695

IUPAC3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
SMILESCOc1cc2ccc(Cl)cc2cc1C(C)(C)CC(=O)O
InChIInChI=1S/C16H17ClO3/c1-16(2,9-15(18)19)13-7-11-6-12(17)5-4-10(11)8-14(13)20-3/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyAPDHMAFAPXUHQZ-UHFFFAOYSA-N
MW292.76 g/mol
LogP4.25
Rot. Bonds4

About 3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid

3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid (PubChem CID 117472695) has the molecular formula C16H17ClO3 and a molecular weight of 292.76 g/mol. Its IUPAC name is 3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
PubChem CID117472695
Molecular FormulaC16H17ClO3
Molecular Weight292.76 g/mol
Exact Mass292.09
IUPAC Name3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
SMILESCOc1cc2ccc(Cl)cc2cc1C(C)(C)CC(=O)O
InChIInChI=1S/C16H17ClO3/c1-16(2,9-15(18)19)13-7-11-6-12(17)5-4-10(11)8-14(13)20-3/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyAPDHMAFAPXUHQZ-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-chloro-3-methoxynaphthalen-2-yl)acetic acid
CID 117380053
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479
3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
CID 117465791
3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
CID 117389154
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid
CID 117453988
1-(7-chloro-3-methoxynaphthalen-2-yl)cyclopropane-1-carboxylic acid
CID 117443353
3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117454306
3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672649
3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid
CID 117492377
6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid
CID 158207576

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid (CID 117472695) is 3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid is COc1cc2ccc(Cl)cc2cc1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid?
The InChIKey is APDHMAFAPXUHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3/c1-16(2,9-15(18)19)13-7-11-6-12(17)5-4-10(11)8-14(13)20-3/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid?
3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid has a molecular weight of 292.76 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117472695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).