1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride

C27H27Cl2NO — CID 19752359

IUPAC1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride
SMILESCC(CC1CC(c2ccccc2)=CCN1)C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C27H26ClNO.ClH/c1-19(17-26-18-24(15-16-29-26)20-5-3-2-4-6-20)27(30)23-9-7-21(8-10-23)22-11-13-25(28)14-12-22;/h2-15,19,26,29H,16-18H2,1H3;1H
InChIKeyFYAGMTQTRMVABX-UHFFFAOYSA-N
MW452.43 g/mol
LogP7.08
Rot. Bonds6

About 1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride

1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride (PubChem CID 19752359) has the molecular formula C27H27Cl2NO and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride
PubChem CID19752359
Molecular FormulaC27H27Cl2NO
Molecular Weight452.43 g/mol
Exact Mass451.15
IUPAC Name1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride
SMILESCC(CC1CC(c2ccccc2)=CCN1)C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C27H26ClNO.ClH/c1-19(17-26-18-24(15-16-29-26)20-5-3-2-4-6-20)27(30)23-9-7-21(8-10-23)22-11-13-25(28)14-12-22;/h2-15,19,26,29H,16-18H2,1H3;1H
InChIKeyFYAGMTQTRMVABX-UHFFFAOYSA-N
XLogP7.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride (CID 19752359) is 1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride is CC(CC1CC(c2ccccc2)=CCN1)C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.Cl.
What is the InChIKey of 1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride?
The InChIKey is FYAGMTQTRMVABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO.ClH/c1-19(17-26-18-24(15-16-29-26)20-5-3-2-4-6-20)27(30)23-9-7-21(8-10-23)22-11-13-25(28)14-12-22;/h2-15,19,26,29H,16-18H2,1H3;1H.
What are the key properties of 1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride?
1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride has a molecular weight of 452.43 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)phenyl]-2-methyl-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 19752359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).