1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid

C16H16O4 — CID 117433459

IUPAC1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid
SMILESCOc1cccc2c(O)c(C3(C(=O)O)CCC3)ccc12
InChIInChI=1S/C16H16O4/c1-20-13-5-2-4-11-10(13)6-7-12(14(11)17)16(15(18)19)8-3-9-16/h2,4-7,17H,3,8-9H2,1H3,(H,18,19)
InChIKeyNCASMDJRSONTAN-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.06
Rot. Bonds3

About 1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid

1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid (PubChem CID 117433459) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid
PubChem CID117433459
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid
SMILESCOc1cccc2c(O)c(C3(C(=O)O)CCC3)ccc12
InChIInChI=1S/C16H16O4/c1-20-13-5-2-4-11-10(13)6-7-12(14(11)17)16(15(18)19)8-3-9-16/h2,4-7,17H,3,8-9H2,1H3,(H,18,19)
InChIKeyNCASMDJRSONTAN-UHFFFAOYSA-N
XLogP3.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383426
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-(2-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410189
1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394988
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(2-fluoro-3-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352800
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117348893
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117393640
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-(2-cyclopropyloxy-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117469164
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268
1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383748

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid (CID 117433459) is 1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid is COc1cccc2c(O)c(C3(C(=O)O)CCC3)ccc12.
What is the InChIKey of 1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid?
The InChIKey is NCASMDJRSONTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-20-13-5-2-4-11-10(13)6-7-12(14(11)17)16(15(18)19)8-3-9-16/h2,4-7,17H,3,8-9H2,1H3,(H,18,19).
What are the key properties of 1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid?
1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117433459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).