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

C22H22ClNO4 — CID 126009420

IUPAC(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCOc1ccc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)cc1
InChIInChI=1S/C22H22ClNO4/c1-3-4-5-12-27-17-9-6-15(7-10-17)13-19-22(25)28-21(24-19)18-14-16(23)8-11-20(18)26-2/h6-11,13-14H,3-5,12H2,1-2H3/b19-13-
InChIKeyAYXUJQMUXXUCIS-UYRXBGFRSA-N
MW399.87 g/mol
LogP5.26
Rot. Bonds8

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

(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 126009420) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID126009420
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCOc1ccc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)cc1
InChIInChI=1S/C22H22ClNO4/c1-3-4-5-12-27-17-9-6-15(7-10-17)13-19-22(25)28-21(24-19)18-14-16(23)8-11-20(18)26-2/h6-11,13-14H,3-5,12H2,1-2H3/b19-13-
InChIKeyAYXUJQMUXXUCIS-UYRXBGFRSA-N
XLogP5.26
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.26
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'}

Analyze (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4208145
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one
CID 6530567
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6529771
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4238942
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
2-(5-chloro-2-methoxyphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 3913849
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)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 126009420) is (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCOc1ccc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)cc1.
What is the InChIKey of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is AYXUJQMUXXUCIS-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-3-4-5-12-27-17-9-6-15(7-10-17)13-19-22(25)28-21(24-19)18-14-16(23)8-11-20(18)26-2/h6-11,13-14H,3-5,12H2,1-2H3/b19-13-.
What are the key properties of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 399.87 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 126009420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).