(4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one

C25H27NO3 — CID 6280196

IUPAC(4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
SMILESCCCCCCCOc1ccc(C2=N/C(=C\C=C\c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C25H27NO3/c1-2-3-4-5-9-19-28-22-17-15-21(16-18-22)24-26-23(25(27)29-24)14-10-13-20-11-7-6-8-12-20/h6-8,10-18H,2-5,9,19H2,1H3/b13-10+,23-14-
InChIKeyUVBIVEFSOVKTMO-RBDDCPLMSA-N
MW389.50 g/mol
LogP5.94
Rot. Bonds10

About (4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one

(4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one (PubChem CID 6280196) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
PubChem CID6280196
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
SMILESCCCCCCCOc1ccc(C2=N/C(=C\C=C\c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C25H27NO3/c1-2-3-4-5-9-19-28-22-17-15-21(16-18-22)24-26-23(25(27)29-24)14-10-13-20-11-7-6-8-12-20/h6-8,10-18H,2-5,9,19H2,1H3/b13-10+,23-14-
InChIKeyUVBIVEFSOVKTMO-RBDDCPLMSA-N
XLogP5.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.94
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-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824
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-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(4E)-2-naphthalen-2-yl-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 794023
2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4537480
2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3652985
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
2-(4-butoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102660

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one (CID 6280196) is (4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one is CCCCCCCOc1ccc(C2=N/C(=C\C=C\c3ccccc3)C(=O)O2)cc1.
What is the InChIKey of (4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The InChIKey is UVBIVEFSOVKTMO-RBDDCPLMSA-N. The full InChI is InChI=1S/C25H27NO3/c1-2-3-4-5-9-19-28-22-17-15-21(16-18-22)24-26-23(25(27)29-24)14-10-13-20-11-7-6-8-12-20/h6-8,10-18H,2-5,9,19H2,1H3/b13-10+,23-14-.
What are the key properties of (4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one has a molecular weight of 389.50 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-heptoxyphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6280196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).