4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine

C31H44ClNO3 — CID 54585082

IUPAC4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)c1ccc(OC(CCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H21ClO3.C12H23N/c1-13(2)15-6-10-17(11-7-15)23-18(19(21)22)12-5-14-3-8-16(20)9-4-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-4,6-11,13,18H,5,12H2,1-2H3,(H,21,22);11-13H,1-10H2
InChIKeyJITBNOFLSCBQSW-UHFFFAOYSA-N
MW514.15 g/mol
LogP8.17
Rot. Bonds9

About 4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine

4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine (PubChem CID 54585082) has the molecular formula C31H44ClNO3 and a molecular weight of 514.15 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine
PubChem CID54585082
Molecular FormulaC31H44ClNO3
Molecular Weight514.15 g/mol
Exact Mass513.30
IUPAC Name4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)c1ccc(OC(CCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H21ClO3.C12H23N/c1-13(2)15-6-10-17(11-7-15)23-18(19(21)22)12-5-14-3-8-16(20)9-4-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-4,6-11,13,18H,5,12H2,1-2H3,(H,21,22);11-13H,1-10H2
InChIKeyJITBNOFLSCBQSW-UHFFFAOYSA-N
XLogP8.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.15
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine?
The IUPAC name of 4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine (CID 54585082) is 4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.CC(C)c1ccc(OC(CCc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine?
The InChIKey is JITBNOFLSCBQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3.C12H23N/c1-13(2)15-6-10-17(11-7-15)23-18(19(21)22)12-5-14-3-8-16(20)9-4-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-4,6-11,13,18H,5,12H2,1-2H3,(H,21,22);11-13H,1-10H2.
What are the key properties of 4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine?
4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine has a molecular weight of 514.15 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)butanoic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 54585082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).