(E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one

C26H23NO3 — CID 11761126

IUPAC(E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one
SMILESCOc1ccc(C2=NOC(c3ccccc3)C2C(=O)/C(C)=C/c2ccccc2)cc1
InChIInChI=1S/C26H23NO3/c1-18(17-19-9-5-3-6-10-19)25(28)23-24(20-13-15-22(29-2)16-14-20)27-30-26(23)21-11-7-4-8-12-21/h3-17,23,26H,1-2H3/b18-17+
InChIKeyISYWMEMPFBYBJD-ISLYRVAYSA-N
MW397.47 g/mol
LogP5.46
Rot. Bonds6

About (E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one

(E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one (PubChem CID 11761126) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is (E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one
PubChem CID11761126
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name(E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one
SMILESCOc1ccc(C2=NOC(c3ccccc3)C2C(=O)/C(C)=C/c2ccccc2)cc1
InChIInChI=1S/C26H23NO3/c1-18(17-19-9-5-3-6-10-19)25(28)23-24(20-13-15-22(29-2)16-14-20)27-30-26(23)21-11-7-4-8-12-21/h3-17,23,26H,1-2H3/b18-17+
InChIKeyISYWMEMPFBYBJD-ISLYRVAYSA-N
XLogP5.46
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988225
(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988226
[(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 7371850
(4R,5S)-3-(4-methoxyphenyl)-5-methyl-4-phenyl-4,5-dihydro-1,2-oxazole
CID 71398426
(Z)-2-(4-methoxyphenyl)-3-phenylprop-2-enal
CID 21283706
1-[5-hydroxy-3-(4-methoxyphenyl)-4-phenyl-4H-1,2-oxazol-5-yl]cyclopropane-1-carboxylic acid
CID 140536855
(3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole
CID 100951293
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525
methyl 3,4-bis(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 16640411
(4Z)-2-(4-methoxyphenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 6952332
benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 991096
3-(4-methoxyphenyl)-5-phenyl-1,4,2-dioxazole
CID 590944

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one?
The IUPAC name of (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) is (E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one is COc1ccc(C2=NOC(c3ccccc3)C2C(=O)/C(C)=C/c2ccccc2)cc1.
What is the InChIKey of (E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one?
The InChIKey is ISYWMEMPFBYBJD-ISLYRVAYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-18(17-19-9-5-3-6-10-19)25(28)23-24(20-13-15-22(29-2)16-14-20)27-30-26(23)21-11-7-4-8-12-21/h3-17,23,26H,1-2H3/b18-17+.
What are the key properties of (E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one?
(E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one has a molecular weight of 397.47 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one is sourced from PubChem (CID 11761126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).