methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate

C21H21ClN2O3 — CID 22581789

IUPACmethyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(C)CCc1ccccc1
InChIInChI=1S/C21H21ClN2O3/c1-14(8-9-15-6-4-3-5-7-15)23-20-18(21(25)26-2)19(24-27-20)16-10-12-17(22)13-11-16/h3-7,10-14,23H,8-9H2,1-2H3
InChIKeyFZUWXRZQWQCKTG-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.21
Rot. Bonds7

About methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate

methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate (PubChem CID 22581789) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate
PubChem CID22581789
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Namemethyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(C)CCc1ccccc1
InChIInChI=1S/C21H21ClN2O3/c1-14(8-9-15-6-4-3-5-7-15)23-20-18(21(25)26-2)19(24-27-20)16-10-12-17(22)13-11-16/h3-7,10-14,23H,8-9H2,1-2H3
InChIKeyFZUWXRZQWQCKTG-UHFFFAOYSA-N
XLogP5.21
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[(2R)-butan-2-yl]amino]-3-(3-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 94117851
ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate
CID 108742858
5-methyl-3-phenyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 2915253
ethyl 3-(4-chlorophenyl)-5-(phenoxycarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742877
methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 46358766
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 10358731
methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71829962
methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate
CID 66456714
ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
ethyl 5-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765229

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate (CID 22581789) is methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(C)CCc1ccccc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate?
The InChIKey is FZUWXRZQWQCKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-14(8-9-15-6-4-3-5-7-15)23-20-18(21(25)26-2)19(24-27-20)16-10-12-17(22)13-11-16/h3-7,10-14,23H,8-9H2,1-2H3.
What are the key properties of methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate?
methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-5-(4-phenylbutan-2-ylamino)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 22581789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).