3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one

C25H23NO2 — CID 66668722

IUPAC3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2ccc(C#CCO)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C25H23NO2/c1-18-6-3-4-8-23(18)24(17-25(28)22-13-14-26-19(2)16-22)21-11-9-20(10-12-21)7-5-15-27/h3-4,6,8-14,16,24,27H,15,17H2,1-2H3
InChIKeyXIFPMSLPZLHIMS-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.45
Rot. Bonds5

About 3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one

3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one (PubChem CID 66668722) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
PubChem CID66668722
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2ccc(C#CCO)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C25H23NO2/c1-18-6-3-4-8-23(18)24(17-25(28)22-13-14-26-19(2)16-22)21-11-9-20(10-12-21)7-5-15-27/h3-4,6,8-14,16,24,27H,15,17H2,1-2H3
InChIKeyXIFPMSLPZLHIMS-UHFFFAOYSA-N
XLogP4.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695
(E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid
CID 67015514
methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate
CID 66666126
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 90339531
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one
CID 66666321
ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate
CID 123267346
3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide
CID 66668660
(3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 90339525
(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66666343
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one
CID 66668998
4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid
CID 66666575
4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 140573965

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The IUPAC name of 3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one (CID 66668722) is 3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one.
What is the SMILES notation for 3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The canonical SMILES for 3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one is Cc1cc(C(=O)CC(c2ccc(C#CCO)cc2)c2ccccc2C)ccn1.
What is the InChIKey of 3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The InChIKey is XIFPMSLPZLHIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c1-18-6-3-4-8-23(18)24(17-25(28)22-13-14-26-19(2)16-22)21-11-9-20(10-12-21)7-5-15-27/h3-4,6,8-14,16,24,27H,15,17H2,1-2H3.
What are the key properties of 3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one has a molecular weight of 369.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one is sourced from PubChem (CID 66668722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).