4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

C19H16ClNO5 — CID 3316421

IUPAC4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(C2=NC(=Cc3ccc(Cl)cc3)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C19H16ClNO5/c1-23-15-9-12(10-16(24-2)17(15)25-3)18-21-14(19(22)26-18)8-11-4-6-13(20)7-5-11/h4-10H,1-3H3
InChIKeyLCRCHHKLPAYEHK-UHFFFAOYSA-N
MW373.79 g/mol
LogP3.71
Rot. Bonds5

About 4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 3316421) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID3316421
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Name4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(C2=NC(=Cc3ccc(Cl)cc3)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C19H16ClNO5/c1-23-15-9-12(10-16(24-2)17(15)25-3)18-21-14(19(22)26-18)8-11-4-6-13(20)7-5-11/h4-10H,1-3H3
InChIKeyLCRCHHKLPAYEHK-UHFFFAOYSA-N
XLogP3.71
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6242887
(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 92931425
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
[4-[(E)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1241389
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 1049619
(4E)-2-pyridin-4-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936738
2-(3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1218979
4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
CID 3421760
4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 5218234
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
(4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 8023054
(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1274161

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (CID 3316421) is 4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is COc1cc(C2=NC(=Cc3ccc(Cl)cc3)C(=O)O2)cc(OC)c1OC.
What is the InChIKey of 4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is LCRCHHKLPAYEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-23-15-9-12(10-16(24-2)17(15)25-3)18-21-14(19(22)26-18)8-11-4-6-13(20)7-5-11/h4-10H,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 373.79 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3316421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).