3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one

C18H13NO2 — CID 102453464

IUPAC3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)C1=NOC(c2ccccc2)C1
InChIInChI=1S/C18H13NO2/c20-17(12-11-14-7-3-1-4-8-14)16-13-18(21-19-16)15-9-5-2-6-10-15/h1-10,18H,13H2
InChIKeyOIQFTSKYDJENTK-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.12
Rot. Bonds2

About 3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one

3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one (PubChem CID 102453464) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one
PubChem CID102453464
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)C1=NOC(c2ccccc2)C1
InChIInChI=1S/C18H13NO2/c20-17(12-11-14-7-3-1-4-8-14)16-13-18(21-19-16)15-9-5-2-6-10-15/h1-10,18H,13H2
InChIKeyOIQFTSKYDJENTK-UHFFFAOYSA-N
XLogP3.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
CID 87557465
(5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95383127
(5S)-N',N',5-triphenyl-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 95062084
(5S)-N-(2-benzamidoethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 94538881
N-(cyanomethyl)-N-cyclopropyl-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 47462354
5-phenyl-N-pyridin-2-yl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 167954246
N-[(4-cyanophenyl)methyl]-N-methyl-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 167917657
(2-methyl-6-phenylmorpholin-4-yl)-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)methanone
CID 47914996
N-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)acetamide
CID 121221970
N'-(4-ethoxybenzoyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 55863429
(5R)-N-(6-chloro-2-pyridinyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 124508168
5-(4-methylphenyl)-N-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 167930152

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one?
The IUPAC name of 3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one (CID 102453464) is 3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one?
The canonical SMILES for 3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one is O=C(C#Cc1ccccc1)C1=NOC(c2ccccc2)C1.
What is the InChIKey of 3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one?
The InChIKey is OIQFTSKYDJENTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c20-17(12-11-14-7-3-1-4-8-14)16-13-18(21-19-16)15-9-5-2-6-10-15/h1-10,18H,13H2.
What are the key properties of 3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one?
3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one has a molecular weight of 275.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)prop-2-yn-1-one is sourced from PubChem (CID 102453464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).