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

C25H29NO4 — CID 6174974

IUPAC(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCCCOc1ccc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc1
InChIInChI=1S/C25H29NO4/c1-3-4-5-6-7-8-17-29-22-13-9-19(10-14-22)18-23-25(27)30-24(26-23)20-11-15-21(28-2)16-12-20/h9-16,18H,3-8,17H2,1-2H3/b23-18-
InChIKeyYFKJBINMDNSTAR-NKFKGCMQSA-N
MW407.51 g/mol
LogP5.78
Rot. Bonds11

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

(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6174974) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6174974
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCCCOc1ccc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc1
InChIInChI=1S/C25H29NO4/c1-3-4-5-6-7-8-17-29-22-13-9-19(10-14-22)18-23-25(27)30-24(26-23)20-11-15-21(28-2)16-12-20/h9-16,18H,3-8,17H2,1-2H3/b23-18-
InChIKeyYFKJBINMDNSTAR-NKFKGCMQSA-N
XLogP5.78
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3652985
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
(4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2436579
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 9313562
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one
CID 6066005

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6174974) is (4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCCCCOc1ccc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc1.
What is the InChIKey of (4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is YFKJBINMDNSTAR-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H29NO4/c1-3-4-5-6-7-8-17-29-22-13-9-19(10-14-22)18-23-25(27)30-24(26-23)20-11-15-21(28-2)16-12-20/h9-16,18H,3-8,17H2,1-2H3/b23-18-.
What are the key properties of (4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 407.51 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6174974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).