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

C21H20ClNO4 — CID 6530567

IUPAC(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(/C=C2\N=C(c3ccc(OC)cc3Cl)OC2=O)cc1
InChIInChI=1S/C21H20ClNO4/c1-3-4-11-26-15-7-5-14(6-8-15)12-19-21(24)27-20(23-19)17-10-9-16(25-2)13-18(17)22/h5-10,12-13H,3-4,11H2,1-2H3/b19-12-
InChIKeySLSCZGNGLYAERU-UNOMPAQXSA-N
MW385.85 g/mol
LogP4.87
Rot. Bonds7

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

(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 6530567) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID6530567
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(/C=C2\N=C(c3ccc(OC)cc3Cl)OC2=O)cc1
InChIInChI=1S/C21H20ClNO4/c1-3-4-11-26-15-7-5-14(6-8-15)12-19-21(24)27-20(23-19)17-10-9-16(25-2)13-18(17)22/h5-10,12-13H,3-4,11H2,1-2H3/b19-12-
InChIKeySLSCZGNGLYAERU-UNOMPAQXSA-N
XLogP4.87
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.87
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-(2-chloro-4-methoxyphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 6536420
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009420
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(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
4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one
CID 3585246
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 18527818
(4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6519397
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
4-[(4-heptoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 171146627

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one (CID 6530567) is (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one is CCCCOc1ccc(/C=C2\N=C(c3ccc(OC)cc3Cl)OC2=O)cc1.
What is the InChIKey of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is SLSCZGNGLYAERU-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-3-4-11-26-15-7-5-14(6-8-15)12-19-21(24)27-20(23-19)17-10-9-16(25-2)13-18(17)22/h5-10,12-13H,3-4,11H2,1-2H3/b19-12-.
What are the key properties of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 385.85 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6530567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).