3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid

C23H24ClNO3 — CID 154488974

IUPAC3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCCCOc1ccc(-c2ccc(C3C(Cl)CCCC3(C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C23H24ClNO3/c1-2-14-28-19-11-9-17(10-12-19)16-5-7-18(8-6-16)21-20(24)4-3-13-23(21,15-25)22(26)27/h5-12,20-21H,2-4,13-14H2,1H3,(H,26,27)
InChIKeyQKLUTMZXVSMMAR-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.61
Rot. Bonds6

About 3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid

3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 154488974) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID154488974
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCCCOc1ccc(-c2ccc(C3C(Cl)CCCC3(C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C23H24ClNO3/c1-2-14-28-19-11-9-17(10-12-19)16-5-7-18(8-6-16)21-20(24)4-3-13-23(21,15-25)22(26)27/h5-12,20-21H,2-4,13-14H2,1H3,(H,26,27)
InChIKeyQKLUTMZXVSMMAR-UHFFFAOYSA-N
XLogP5.61
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid
CID 70356298
1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid
CID 70356122
1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate
CID 70406932
4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile
CID 18640254
1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 23041610
2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
CID 139882457
2-(4-propoxyphenyl)benzoic acid
CID 62802761
1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79124023
3-chloro-5-(4-propoxyphenyl)benzoic acid
CID 107957184
6-oxo-2-(4-propoxyphenyl)-1H-pyrimidine-5-carboxylic acid
CID 82168270
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid (CID 154488974) is 3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid is CCCOc1ccc(-c2ccc(C3C(Cl)CCCC3(C#N)C(=O)O)cc2)cc1.
What is the InChIKey of 3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is QKLUTMZXVSMMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-2-14-28-19-11-9-17(10-12-19)16-5-7-18(8-6-16)21-20(24)4-3-13-23(21,15-25)22(26)27/h5-12,20-21H,2-4,13-14H2,1H3,(H,26,27).
What are the key properties of 3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid?
3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 397.90 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154488974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).