2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile

C19H13ClN2O4 — CID 9312808

IUPAC2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OCC#N
InChIInChI=1S/C19H13ClN2O4/c1-24-17-11-12(6-7-16(17)25-9-8-21)10-15-19(23)26-18(22-15)13-4-2-3-5-14(13)20/h2-7,10-11H,9H2,1H3/b15-10-
InChIKeyAPPZWPNIPCBHLW-GDNBJRDFSA-N
MW368.78 g/mol
LogP3.60
Rot. Bonds5

About 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile

2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 9312808) has the molecular formula C19H13ClN2O4 and a molecular weight of 368.78 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
PubChem CID9312808
Molecular FormulaC19H13ClN2O4
Molecular Weight368.78 g/mol
Exact Mass368.06
IUPAC Name2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OCC#N
InChIInChI=1S/C19H13ClN2O4/c1-24-17-11-12(6-7-16(17)25-9-8-21)10-15-19(23)26-18(22-15)13-4-2-3-5-14(13)20/h2-7,10-11H,9H2,1H3/b15-10-
InChIKeyAPPZWPNIPCBHLW-GDNBJRDFSA-N
XLogP3.60
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.60
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

(4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6491462
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664189
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664085
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 124661037
2-[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 9313281
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
(4Z)-2-(2-chlorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664250
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19664367
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1389478

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile (CID 9312808) is 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile is COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OCC#N.
What is the InChIKey of 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is APPZWPNIPCBHLW-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H13ClN2O4/c1-24-17-11-12(6-7-16(17)25-9-8-21)10-15-19(23)26-18(22-15)13-4-2-3-5-14(13)20/h2-7,10-11H,9H2,1H3/b15-10-.
What are the key properties of 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 368.78 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 9312808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).