(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid

C17H15NO4 — CID 95988226

IUPAC(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C17H15NO4/c1-21-13-9-7-12(8-10-13)16-14(17(19)20)15(18-22-16)11-5-3-2-4-6-11/h2-10,14,16H,1H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyFYYYCTFUELPDHC-GOEBONIOSA-N
MW297.31 g/mol
LogP2.87
Rot. Bonds4

About (4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid

(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid (PubChem CID 95988226) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
PubChem CID95988226
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C17H15NO4/c1-21-13-9-7-12(8-10-13)16-14(17(19)20)15(18-22-16)11-5-3-2-4-6-11/h2-10,14,16H,1H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyFYYYCTFUELPDHC-GOEBONIOSA-N
XLogP2.87
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988225
[(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 7371850
(E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 11761126
(2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 102094067
(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 14638130
(4R,5S)-3-(4-methoxyphenyl)-5-methyl-4-phenyl-4,5-dihydro-1,2-oxazole
CID 71398426
methyl 3,4-bis(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 16640411
(3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
CID 127040133
(3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole
CID 100951293
5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid
CID 127031679
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
(5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 102399279

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid?
The IUPAC name of (4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid (CID 95988226) is (4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for (4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for (4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid is COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid?
The InChIKey is FYYYCTFUELPDHC-GOEBONIOSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-13-9-7-12(8-10-13)16-14(17(19)20)15(18-22-16)11-5-3-2-4-6-11/h2-10,14,16H,1H3,(H,19,20)/t14-,16+/m0/s1.
What are the key properties of (4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid?
(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 95988226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).