3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid

C16H21ClO3 — CID 117478182

IUPAC3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2c(c(Cl)c1O)CCCCC2
InChIInChI=1S/C16H21ClO3/c1-16(2,9-13(18)19)12-8-10-6-4-3-5-7-11(10)14(17)15(12)20/h8,20H,3-7,9H2,1-2H3,(H,18,19)
InChIKeyUPCMXMINHIWGQV-UHFFFAOYSA-N
MW296.79 g/mol
LogP4.07
Rot. Bonds3

About 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid

3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid (PubChem CID 117478182) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid
PubChem CID117478182
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2c(c(Cl)c1O)CCCCC2
InChIInChI=1S/C16H21ClO3/c1-16(2,9-13(18)19)12-8-10-6-4-3-5-7-11(10)14(17)15(12)20/h8,20H,3-7,9H2,1-2H3,(H,18,19)
InChIKeyUPCMXMINHIWGQV-UHFFFAOYSA-N
XLogP4.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid with MolForge

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Related Compounds

3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid
CID 117410680
3-(2-aminopropan-2-yl)-1-chloro-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117352189
1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone
CID 84700903
3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid
CID 117373977
1-(4-chloro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclohexane-1-carboxylic acid
CID 117493667
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117477877
2-(7-chloro-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117354065
3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid
CID 117454486
3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid
CID 136928630
3-chloro-1-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117390115
2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetic acid
CID 18770874

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid (CID 117478182) is 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc2c(c(Cl)c1O)CCCCC2.
What is the InChIKey of 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid?
The InChIKey is UPCMXMINHIWGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-16(2,9-13(18)19)12-8-10-6-4-3-5-7-11(10)14(17)15(12)20/h8,20H,3-7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid?
3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid has a molecular weight of 296.79 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117478182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).