1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C27H26ClNO — CID 10251306

IUPAC1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C27H26ClNO/c28-26-12-10-23(11-13-26)24-14-17-29(18-15-24)19-16-27(30)25-8-6-22(7-9-25)20-21-4-2-1-3-5-21/h1-14H,15-20H2
InChIKeySAWIXPRSSIHITA-UHFFFAOYSA-N
MW415.96 g/mol
LogP6.29
Rot. Bonds7

About 1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 10251306) has the molecular formula C27H26ClNO and a molecular weight of 415.96 g/mol. Its IUPAC name is 1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID10251306
Molecular FormulaC27H26ClNO
Molecular Weight415.96 g/mol
Exact Mass415.17
IUPAC Name1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C27H26ClNO/c28-26-12-10-23(11-13-26)24-14-17-29(18-15-24)19-16-27(30)25-8-6-22(7-9-25)20-21-4-2-1-3-5-21/h1-14H,15-20H2
InChIKeySAWIXPRSSIHITA-UHFFFAOYSA-N
XLogP6.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 10474151
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-phenylphenyl)propan-1-one
CID 10022988
1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 14970532
4-(4-chlorophenyl)-1-hexyl-3,6-dihydro-2H-pyridine
CID 3775071
1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride
CID 19752365
3-(2-benzylmorpholin-4-yl)-1-(4-chlorophenyl)propan-1-one
CID 155967429
(2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate
CID 140542060
(2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 25104183
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one;hydrochloride
CID 66572872
2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanamine;hydrochloride
CID 131711213
1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 62619364
4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 22499416

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 10251306) is 1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is SAWIXPRSSIHITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO/c28-26-12-10-23(11-13-26)24-14-17-29(18-15-24)19-16-27(30)25-8-6-22(7-9-25)20-21-4-2-1-3-5-21/h1-14H,15-20H2.
What are the key properties of 1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 415.96 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 10251306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).