3-(4-chloronaphthalen-1-yl)propanoic acid

C13H11ClO2 — CID 82264749

IUPAC3-(4-chloronaphthalen-1-yl)propanoic acid
SMILESO=C(O)CCc1ccc(Cl)c2ccccc12
InChIInChI=1S/C13H11ClO2/c14-12-7-5-9(6-8-13(15)16)10-3-1-2-4-11(10)12/h1-5,7H,6,8H2,(H,15,16)
InChIKeyXDCRMOQPGCWDEJ-UHFFFAOYSA-N
MW234.68 g/mol
LogP3.51
Rot. Bonds3

About 3-(4-chloronaphthalen-1-yl)propanoic acid

3-(4-chloronaphthalen-1-yl)propanoic acid (PubChem CID 82264749) has the molecular formula C13H11ClO2 and a molecular weight of 234.68 g/mol. Its IUPAC name is 3-(4-chloronaphthalen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloronaphthalen-1-yl)propanoic acid
PubChem CID82264749
Molecular FormulaC13H11ClO2
Molecular Weight234.68 g/mol
Exact Mass234.04
IUPAC Name3-(4-chloronaphthalen-1-yl)propanoic acid
SMILESO=C(O)CCc1ccc(Cl)c2ccccc12
InChIInChI=1S/C13H11ClO2/c14-12-7-5-9(6-8-13(15)16)10-3-1-2-4-11(10)12/h1-5,7H,6,8H2,(H,15,16)
InChIKeyXDCRMOQPGCWDEJ-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
CID 118899420
4-(4-chloronaphthalen-1-yl)oxybutanoic acid
CID 43351513
3-(5-chloro-2-oxochromen-3-yl)propanoic acid
CID 91622535
3-(3-chloro-2-hydroxyphenyl)propanoic acid
CID 54416196
4-(4-chloronaphthalen-1-yl)pentanoic acid
CID 113306220
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
(Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione
CID 146245372
5-amino-5-(4-chloronaphthalen-1-yl)pentanoic acid
CID 79597519
3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid
CID 89307648
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
3-(1-naphthalen-1-ylnaphthalen-2-yl)propanoic acid
CID 101432831
3-(2-carbonochloridoylphenyl)propanoic acid
CID 45081979

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloronaphthalen-1-yl)propanoic acid?
The IUPAC name of 3-(4-chloronaphthalen-1-yl)propanoic acid (CID 82264749) is 3-(4-chloronaphthalen-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-chloronaphthalen-1-yl)propanoic acid?
The canonical SMILES for 3-(4-chloronaphthalen-1-yl)propanoic acid is O=C(O)CCc1ccc(Cl)c2ccccc12.
What is the InChIKey of 3-(4-chloronaphthalen-1-yl)propanoic acid?
The InChIKey is XDCRMOQPGCWDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2/c14-12-7-5-9(6-8-13(15)16)10-3-1-2-4-11(10)12/h1-5,7H,6,8H2,(H,15,16).
What are the key properties of 3-(4-chloronaphthalen-1-yl)propanoic acid?
3-(4-chloronaphthalen-1-yl)propanoic acid has a molecular weight of 234.68 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloronaphthalen-1-yl)propanoic acid is sourced from PubChem (CID 82264749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).