(4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one

C24H21NO3 — CID 90643298

IUPAC(4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCc1ccc(COC2=C(/C=C3\C(=O)ON=C3c3ccccc3)CCC=C2)cc1
InChIInChI=1S/C24H21NO3/c1-17-11-13-18(14-12-17)16-27-22-10-6-5-9-20(22)15-21-23(25-28-24(21)26)19-7-3-2-4-8-19/h2-4,6-8,10-15H,5,9,16H2,1H3/b21-15-
InChIKeyPCUNWIDYZDPLSB-QNGOZBTKSA-N
MW371.44 g/mol
LogP5.00
Rot. Bonds5

About (4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one

(4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 90643298) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID90643298
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCc1ccc(COC2=C(/C=C3\C(=O)ON=C3c3ccccc3)CCC=C2)cc1
InChIInChI=1S/C24H21NO3/c1-17-11-13-18(14-12-17)16-27-22-10-6-5-9-20(22)15-21-23(25-28-24(21)26)19-7-3-2-4-8-19/h2-4,6-8,10-15H,5,9,16H2,1H3/b21-15-
InChIKeyPCUNWIDYZDPLSB-QNGOZBTKSA-N
XLogP5.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679283
[(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 5491458
((Z)-C-(4-(2,2-Dimethylpropanoyl)phenyl)-N-methoxycarbonimidoyl)4-(2,2-dimethylpropanoyl)benzoate
CID 6918214
[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-propan-2-yloxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10551568
[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10695494
[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-methoxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10719065
[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-prop-2-enoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10765923
Ethyl 5-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 25270952
4-[(2-Methoxyphenyl)methylene]-3-phenylisoxazol-5-one
CID 745137
Benzyl (2e)-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5(4h)-ylidene]ethanoate
CID 129839354
[(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 135075265
[(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 138967504

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 90643298) is (4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one is Cc1ccc(COC2=C(/C=C3\C(=O)ON=C3c3ccccc3)CCC=C2)cc1.
What is the InChIKey of (4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is PCUNWIDYZDPLSB-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H21NO3/c1-17-11-13-18(14-12-17)16-27-22-10-6-5-9-20(22)15-21-23(25-28-24(21)26)19-7-3-2-4-8-19/h2-4,6-8,10-15H,5,9,16H2,1H3/b21-15-.
What are the key properties of (4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one?
(4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 371.44 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 90643298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).