[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate

C17H12Cl3NO3 — CID 3767548

IUPAC[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate
SMILESO=C(OCC1CC(c2ccc(Cl)cc2)=NO1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3NO3/c18-11-3-1-10(2-4-11)16-8-13(24-21-16)9-23-17(22)14-6-5-12(19)7-15(14)20/h1-7,13H,8-9H2
InChIKeyLJZGWPWDDWNQDJ-UHFFFAOYSA-N
MW384.65 g/mol
LogP5.00
Rot. Bonds4

About [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate

[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate (PubChem CID 3767548) has the molecular formula C17H12Cl3NO3 and a molecular weight of 384.65 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate
PubChem CID3767548
Molecular FormulaC17H12Cl3NO3
Molecular Weight384.65 g/mol
Exact Mass382.99
IUPAC Name[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate
SMILESO=C(OCC1CC(c2ccc(Cl)cc2)=NO1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3NO3/c18-11-3-1-10(2-4-11)16-8-13(24-21-16)9-23-17(22)14-6-5-12(19)7-15(14)20/h1-7,13H,8-9H2
InChIKeyLJZGWPWDDWNQDJ-UHFFFAOYSA-N
XLogP5.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-chlorobenzoate
CID 2815878
[3-(2-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
CID 4307432
2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 2,4-dichlorobenzoate
CID 71770897
2-Chloro-4-[5-(3,5-dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-benzoic Acid Methyl Ester
CID 86658525
1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethyl benzoate
CID 89883412
[2,6-Dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate
CID 141390600
methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate
CID 6905599
(2-Chloro-6-fluorophenyl)methyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 55644796
[(2S,3R,4R)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-methoxyimino-2-methylpentyl] 2,4-dichlorobenzoate
CID 160217887
[(Z)-1-(2,4-dichlorophenyl)ethylideneamino] 2-methylbenzoate
CID 6000999
(2,4-dichlorophenyl)({[(2E,3E)-4-phenylbut-3-en-2-ylidene]amino}oxy)methanone
CID 7290214
1-(2,4-dichlorophenyl)ethanone O-(2-methylbenzoyl)oxime
CID 9644838

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate (CID 3767548) is [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate is O=C(OCC1CC(c2ccc(Cl)cc2)=NO1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate?
The InChIKey is LJZGWPWDDWNQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO3/c18-11-3-1-10(2-4-11)16-8-13(24-21-16)9-23-17(22)14-6-5-12(19)7-15(14)20/h1-7,13H,8-9H2.
What are the key properties of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate?
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate has a molecular weight of 384.65 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2,4-dichlorobenzoate is sourced from PubChem (CID 3767548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).