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

C25H31NO2 — CID 20729330

IUPAC1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
SMILESCCCCCCOc1ccc(C2=CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C25H31NO2/c1-3-4-5-6-19-28-25-13-9-22(10-14-25)23-15-17-26(18-16-23)24-11-7-21(8-12-24)20(2)27/h7-15H,3-6,16-19H2,1-2H3
InChIKeyQOSQQCRPXNVSEW-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.14
Rot. Bonds9

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

1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone (PubChem CID 20729330) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
PubChem CID20729330
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
SMILESCCCCCCOc1ccc(C2=CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C25H31NO2/c1-3-4-5-6-19-28-25-13-9-22(10-14-25)23-15-17-26(18-16-23)24-11-7-21(8-12-24)20(2)27/h7-15H,3-6,16-19H2,1-2H3
InChIKeyQOSQQCRPXNVSEW-UHFFFAOYSA-N
XLogP6.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
1-[4-[4-(3-hexoxyphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729325
1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene
CID 58428325
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99935808
morpholin-4-yl-[4-(4-octoxyphenyl)phenyl]methanone
CID 3399674
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-octoxybenzenecarbothioic S-acid
CID 54199647
ethane;4-octoxybenzoic acid
CID 144740890

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone (CID 20729330) is 1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone is CCCCCCOc1ccc(C2=CCN(c3ccc(C(C)=O)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone?
The InChIKey is QOSQQCRPXNVSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-3-4-5-6-19-28-25-13-9-22(10-14-25)23-15-17-26(18-16-23)24-11-7-21(8-12-24)20(2)27/h7-15H,3-6,16-19H2,1-2H3.
What are the key properties of 1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone?
1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone has a molecular weight of 377.53 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-hexoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone is sourced from PubChem (CID 20729330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).