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

C25H29NO3 — CID 6519397

IUPAC(4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCCCOc1ccc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1
InChIInChI=1S/C25H29NO3/c1-3-4-5-6-7-10-17-28-21-15-13-20(14-16-21)18-23-25(27)29-24(26-23)22-12-9-8-11-19(22)2/h8-9,11-16,18H,3-7,10,17H2,1-2H3/b23-18-
InChIKeyVINZDVPMBRAXTN-NKFKGCMQSA-N
MW391.51 g/mol
LogP6.08
Rot. Bonds10

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

(4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6519397) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6519397
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCCCOc1ccc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1
InChIInChI=1S/C25H29NO3/c1-3-4-5-6-7-10-17-28-21-15-13-20(14-16-21)18-23-25(27)29-24(26-23)22-12-9-8-11-19(22)2/h8-9,11-16,18H,3-7,10,17H2,1-2H3/b23-18-
InChIKeyVINZDVPMBRAXTN-NKFKGCMQSA-N
XLogP6.08
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-heptoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 171146627
2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3276360
2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3521639
(4Z)-2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6514653
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 18527818
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(4Z)-2-(2-bromophenyl)-4-[(4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199428
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824
4-[(4-hexoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3313082
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6519397) is (4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCCCCOc1ccc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1.
What is the InChIKey of (4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is VINZDVPMBRAXTN-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H29NO3/c1-3-4-5-6-7-10-17-28-21-15-13-20(14-16-21)18-23-25(27)29-24(26-23)22-12-9-8-11-19(22)2/h8-9,11-16,18H,3-7,10,17H2,1-2H3/b23-18-.
What are the key properties of (4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 391.51 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6519397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).