2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

C14H17ClO3 — CID 117425370

IUPAC2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESCc1c2c(c(Cl)c(O)c1C(C)C(=O)O)CCCC2
InChIInChI=1S/C14H17ClO3/c1-7-9-5-3-4-6-10(9)12(15)13(16)11(7)8(2)14(17)18/h8,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyOONQSIXTGVZVAM-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.42
Rot. Bonds2

About 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (PubChem CID 117425370) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
PubChem CID117425370
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESCc1c2c(c(Cl)c(O)c1C(C)C(=O)O)CCCC2
InChIInChI=1S/C14H17ClO3/c1-7-9-5-3-4-6-10(9)12(15)13(16)11(7)8(2)14(17)18/h8,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyOONQSIXTGVZVAM-UHFFFAOYSA-N
XLogP3.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
CID 117427442
2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid
CID 117425126
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid
CID 84792444
2-(2-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)propanoic acid
CID 117340668
2-(7-chloro-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117354065
1-chloro-4-methyl-3-[2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117387833
1-chloro-3-[(methoxyamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117392757
2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid
CID 117308570
2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid
CID 117454483
2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)propanoic acid
CID 117321884
1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone
CID 84700903
2-(2-chloro-4-hydroxy-3-methylphenyl)propanoic acid
CID 165347543

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The IUPAC name of 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (CID 117425370) is 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The canonical SMILES for 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is Cc1c2c(c(Cl)c(O)c1C(C)C(=O)O)CCCC2.
What is the InChIKey of 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The InChIKey is OONQSIXTGVZVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-7-9-5-3-4-6-10(9)12(15)13(16)11(7)8(2)14(17)18/h8,16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid has a molecular weight of 268.74 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 117425370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).