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

C25H21NO3 — CID 2715895

IUPAC(4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one
SMILESCc1ccc(COc2ccccc2/C=C2\C(=O)ON=C2c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-17-7-11-19(12-8-17)16-28-23-6-4-3-5-21(23)15-22-24(26-29-25(22)27)20-13-9-18(2)10-14-20/h3-15H,16H2,1-2H3/b22-15-
InChIKeyLQTMPUARJMITAW-JCMHNJIXSA-N
MW383.45 g/mol
LogP5.23
Rot. Bonds5

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

(4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one (PubChem CID 2715895) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one
PubChem CID2715895
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name(4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one
SMILESCc1ccc(COc2ccccc2/C=C2\C(=O)ON=C2c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-17-7-11-19(12-8-17)16-28-23-6-4-3-5-21(23)15-22-24(26-29-25(22)27)20-13-9-18(2)10-14-20/h3-15H,16H2,1-2H3/b22-15-
InChIKeyLQTMPUARJMITAW-JCMHNJIXSA-N
XLogP5.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.23
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)-3-methyl-4-[(2-phenylmethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 35212872
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126087138
4-[(2-methoxyphenyl)methylidene]-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 3567474
3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 3736691
(4Z)-4-[[2-[(4-methylphenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 90643298
2-[(4-methylphenyl)methoxy]benzaldehyde
CID 693304
(5Z)-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-diazinane-2,4,6-trione
CID 121238126
4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1352944
(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126092141
4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 3344955
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 46499891
(4Z)-2,5-diphenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 126086220

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one (CID 2715895) is (4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one is Cc1ccc(COc2ccccc2/C=C2\C(=O)ON=C2c2ccc(C)cc2)cc1.
What is the InChIKey of (4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one?
The InChIKey is LQTMPUARJMITAW-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H21NO3/c1-17-7-11-19(12-8-17)16-28-23-6-4-3-5-21(23)15-22-24(26-29-25(22)27)20-13-9-18(2)10-14-20/h3-15H,16H2,1-2H3/b22-15-.
What are the key properties of (4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one?
(4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one has a molecular weight of 383.45 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 2715895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).