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

C18H14ClNO4 — CID 4998780

IUPAC3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1ccc(C=C2C(=O)ON=C2c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C18H14ClNO4/c1-22-13-6-3-11(4-7-13)9-15-17(20-24-18(15)21)14-10-12(19)5-8-16(14)23-2/h3-10H,1-2H3
InChIKeyCGQWLQNKPKDFJS-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.70
Rot. Bonds4

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

3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 4998780) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID4998780
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1ccc(C=C2C(=O)ON=C2c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C18H14ClNO4/c1-22-13-6-3-11(4-7-13)9-15-17(20-24-18(15)21)14-10-12(19)5-8-16(14)23-2/h3-10H,1-2H3
InChIKeyCGQWLQNKPKDFJS-UHFFFAOYSA-N
XLogP3.70
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572
(4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 1280996
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
CID 171131858
2-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4208145
4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one
CID 678393
2-(5-chloro-2-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4262969
3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 3736691
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
[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 3788270
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009420
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one (CID 4998780) is 3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one is COc1ccc(C=C2C(=O)ON=C2c2cc(Cl)ccc2OC)cc1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is CGQWLQNKPKDFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-22-13-6-3-11(4-7-13)9-15-17(20-24-18(15)21)14-10-12(19)5-8-16(14)23-2/h3-10H,1-2H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 343.77 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 4998780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).