2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid

C13H11ClO3 — CID 83969793

IUPAC2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid
SMILESO=C(O)C(Cl)Cc1cccc2c(O)cccc12
InChIInChI=1S/C13H11ClO3/c14-11(13(16)17)7-8-3-1-5-10-9(8)4-2-6-12(10)15/h1-6,11,15H,7H2,(H,16,17)
InChIKeyPZEUUFRBSIDAOF-UHFFFAOYSA-N
MW250.68 g/mol
LogP2.78
Rot. Bonds3

About 2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid

2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid (PubChem CID 83969793) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is 2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid.

Molecular Properties

Compound Name2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid
PubChem CID83969793
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid
SMILESO=C(O)C(Cl)Cc1cccc2c(O)cccc12
InChIInChI=1S/C13H11ClO3/c14-11(13(16)17)7-8-3-1-5-10-9(8)4-2-6-12(10)15/h1-6,11,15H,7H2,(H,16,17)
InChIKeyPZEUUFRBSIDAOF-UHFFFAOYSA-N
XLogP2.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 83969977
3-(4-hydroxynaphthalen-1-yl)-2-methoxypropanoic acid
CID 18003437
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
ethane;naphthalene-1,5-diol;propane
CID 161367010
formaldehyde;naphthalene-1,5-diol
CID 21419428
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
1-chloro-2-naphthalen-1-ylethanol
CID 54087449
5-prop-2-enylnaphthalen-1-ol
CID 139534699
(5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate
CID 126723558

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid?
The IUPAC name of 2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid (CID 83969793) is 2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid.
What is the SMILES notation for 2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid?
The canonical SMILES for 2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid is O=C(O)C(Cl)Cc1cccc2c(O)cccc12.
What is the InChIKey of 2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid?
The InChIKey is PZEUUFRBSIDAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3/c14-11(13(16)17)7-8-3-1-5-10-9(8)4-2-6-12(10)15/h1-6,11,15H,7H2,(H,16,17).
What are the key properties of 2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid?
2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid has a molecular weight of 250.68 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(5-hydroxynaphthalen-1-yl)propanoic acid is sourced from PubChem (CID 83969793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).