methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate

C17H23ClO2 — CID 171633291

IUPACmethyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OC)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H23ClO2/c1-3-4-12-5-10-15(17(19)20-2)16(11-12)13-6-8-14(18)9-7-13/h6-9,12,15-16H,3-5,10-11H2,1-2H3/t12?,15?,16-/m0/s1
InChIKeyNJPQUPFZRNOXQL-MOQPWLNLSA-N
MW294.82 g/mol
LogP4.81
Rot. Bonds4

About methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate

methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate (PubChem CID 171633291) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate
PubChem CID171633291
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Namemethyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OC)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H23ClO2/c1-3-4-12-5-10-15(17(19)20-2)16(11-12)13-6-8-14(18)9-7-13/h6-9,12,15-16H,3-5,10-11H2,1-2H3/t12?,15?,16-/m0/s1
InChIKeyNJPQUPFZRNOXQL-MOQPWLNLSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020573
cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate
CID 10565777
2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63529638
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]ethanone
CID 1475633
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate
CID 141133244
trans-(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 6993920
(1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 70153903
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
methyl 2-(3,5-dichlorophenyl)cyclopropane-1-carboxylate
CID 174888993
methyl 2-(4-chlorosulfanylphenyl)cyclopropane-1-carboxylate
CID 156652998
tert-butyl (1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 70794725

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate?
The IUPAC name of methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate (CID 171633291) is methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate is CCCC1CCC(C(=O)OC)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate?
The InChIKey is NJPQUPFZRNOXQL-MOQPWLNLSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-3-4-12-5-10-15(17(19)20-2)16(11-12)13-6-8-14(18)9-7-13/h6-9,12,15-16H,3-5,10-11H2,1-2H3/t12?,15?,16-/m0/s1.
What are the key properties of methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate?
methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate has a molecular weight of 294.82 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 171633291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).