2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C20H23ClO5 — CID 152637050

IUPAC2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC(O)(c1ccccc1Cl)C1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C20H23ClO5/c1-3-4-12-20(26,14-9-5-6-10-15(14)21)16-13(17(22)23)8-7-11-19(16,2)18(24)25/h5-11,16,26H,3-4,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZETFUWYIBWFGSS-UHFFFAOYSA-N
MW378.85 g/mol
LogP4.01
Rot. Bonds7

About 2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 152637050) has the molecular formula C20H23ClO5 and a molecular weight of 378.85 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID152637050
Molecular FormulaC20H23ClO5
Molecular Weight378.85 g/mol
Exact Mass378.12
IUPAC Name2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC(O)(c1ccccc1Cl)C1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C20H23ClO5/c1-3-4-12-20(26,14-9-5-6-10-15(14)21)16-13(17(22)23)8-7-11-19(16,2)18(24)25/h5-11,16,26H,3-4,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZETFUWYIBWFGSS-UHFFFAOYSA-N
XLogP4.01
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 152637050) is 2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCCC(O)(c1ccccc1Cl)C1C(C(=O)O)=CC=CC1(C)C(=O)O.
What is the InChIKey of 2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is ZETFUWYIBWFGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO5/c1-3-4-12-20(26,14-9-5-6-10-15(14)21)16-13(17(22)23)8-7-11-19(16,2)18(24)25/h5-11,16,26H,3-4,12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 378.85 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 152637050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).