1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone

C21H23NO2 — CID 8554793

IUPAC1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H23NO2/c1-16(23)19-8-9-21(24-2)20(14-19)15-22-12-10-18(11-13-22)17-6-4-3-5-7-17/h3-10,14H,11-13,15H2,1-2H3
InChIKeyQRRSVHBXBZVXFJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.19
Rot. Bonds5

About 1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone

1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone (PubChem CID 8554793) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone
PubChem CID8554793
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H23NO2/c1-16(23)19-8-9-21(24-2)20(14-19)15-22-12-10-18(11-13-22)17-6-4-3-5-7-17/h3-10,14H,11-13,15H2,1-2H3
InChIKeyQRRSVHBXBZVXFJ-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone (CID 8554793) is 1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone?
The InChIKey is QRRSVHBXBZVXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16(23)19-8-9-21(24-2)20(14-19)15-22-12-10-18(11-13-22)17-6-4-3-5-7-17/h3-10,14H,11-13,15H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone?
1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone has a molecular weight of 321.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 8554793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).