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

C14H17ClO3 — CID 117425398

IUPAC3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
SMILESCC(Cc1c(O)c(Cl)cc2c1CCCC2)C(=O)O
InChIInChI=1S/C14H17ClO3/c1-8(14(17)18)6-11-10-5-3-2-4-9(10)7-12(15)13(11)16/h7-8,16H,2-6H2,1H3,(H,17,18)
InChIKeyZMVBSQHUEFMMSE-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.19
Rot. Bonds3

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

3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid (PubChem CID 117425398) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
PubChem CID117425398
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
SMILESCC(Cc1c(O)c(Cl)cc2c1CCCC2)C(=O)O
InChIInChI=1S/C14H17ClO3/c1-8(14(17)18)6-11-10-5-3-2-4-9(10)7-12(15)13(11)16/h7-8,16H,2-6H2,1H3,(H,17,18)
InChIKeyZMVBSQHUEFMMSE-UHFFFAOYSA-N
XLogP3.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-aminopropyl)-3-chloro-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117352252
3-(2-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117373995
4-(2-amino-2-methylpropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117423448
3-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropanoic acid
CID 117340695
3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117373999
3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 84668554
2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117390166
4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117387867
2-(7-chloro-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117354065
3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117400516
3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid
CID 117442454
3-(3-chloro-5-methyl-4-pyridinyl)-2-methylpropanoic acid
CID 84679936

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid (CID 117425398) is 3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid is CC(Cc1c(O)c(Cl)cc2c1CCCC2)C(=O)O.
What is the InChIKey of 3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid?
The InChIKey is ZMVBSQHUEFMMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-8(14(17)18)6-11-10-5-3-2-4-9(10)7-12(15)13(11)16/h7-8,16H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid?
3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid has a molecular weight of 268.74 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117425398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).