(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one

C18H14ClNO3 — CID 46499891

IUPAC(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C18H14ClNO3/c1-12-15(18(21)23-20-12)10-13-6-3-5-9-17(13)22-11-14-7-2-4-8-16(14)19/h2-10H,11H2,1H3/b15-10+
InChIKeyIGTGWLMWHIPIRH-XNTDXEJSSA-N
MW327.77 g/mol
LogP4.24
Rot. Bonds4

About (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one

(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 46499891) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID46499891
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C18H14ClNO3/c1-12-15(18(21)23-20-12)10-13-6-3-5-9-17(13)22-11-14-7-2-4-8-16(14)19/h2-10H,11H2,1H3/b15-10+
InChIKeyIGTGWLMWHIPIRH-XNTDXEJSSA-N
XLogP4.24
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4Z)-3-methyl-4-[(2-phenylmethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 35212872
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1271395
(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889892
2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 693298
4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3098301
(4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one
CID 2715895
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2191535
(4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 25220202
4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 2937111
(4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 126087962
(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 24761514
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836896

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (CID 46499891) is (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C/c1ccccc1OCc1ccccc1Cl.
What is the InChIKey of (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is IGTGWLMWHIPIRH-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-12-15(18(21)23-20-12)10-13-6-3-5-9-17(13)22-11-14-7-2-4-8-16(14)19/h2-10H,11H2,1H3/b15-10+.
What are the key properties of (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 327.77 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 46499891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).