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

C27H27Cl2NO — CID 19752365

IUPAC1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCC1CC(c2ccccc2)=CCN1)c1ccc(Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClNO.ClH/c28-25-12-8-21(9-13-25)18-20-6-10-23(11-7-20)27(30)15-14-26-19-24(16-17-29-26)22-4-2-1-3-5-22;/h1-13,16,26,29H,14-15,17-19H2;1H
InChIKeyDTXPVAPJIWGYEJ-UHFFFAOYSA-N
MW452.43 g/mol
LogP6.76
Rot. Bonds7

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

1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride (PubChem CID 19752365) has the molecular formula C27H27Cl2NO and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride
PubChem CID19752365
Molecular FormulaC27H27Cl2NO
Molecular Weight452.43 g/mol
Exact Mass451.15
IUPAC Name1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCC1CC(c2ccccc2)=CCN1)c1ccc(Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClNO.ClH/c28-25-12-8-21(9-13-25)18-20-6-10-23(11-7-20)27(30)15-14-26-19-24(16-17-29-26)22-4-2-1-3-5-22;/h1-13,16,26,29H,14-15,17-19H2;1H
InChIKeyDTXPVAPJIWGYEJ-UHFFFAOYSA-N
XLogP6.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 56.76
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)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride (CID 19752365) is 1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride is Cl.O=C(CCC1CC(c2ccccc2)=CCN1)c1ccc(Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride?
The InChIKey is DTXPVAPJIWGYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO.ClH/c28-25-12-8-21(9-13-25)18-20-6-10-23(11-7-20)27(30)15-14-26-19-24(16-17-29-26)22-4-2-1-3-5-22;/h1-13,16,26,29H,14-15,17-19H2;1H.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride?
1-[4-[(4-chlorophenyl)methyl]phenyl]-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 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 19752365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).