methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate

C28H23N3O6 — CID 10672914

IUPACmethyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate
SMILESCOC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(=O)OC)cc2)CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C28H23N3O6/c1-35-25(32)16-28(15-24(31-37-28)20-7-5-6-18(14-20)17-29)27(34)30-21-12-10-19(11-13-21)22-8-3-4-9-23(22)26(33)36-2/h3-14H,15-16H2,1-2H3,(H,30,34)
InChIKeySLCGOWKSIMWDCS-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.08
Rot. Bonds7

About methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate

methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate (PubChem CID 10672914) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate
PubChem CID10672914
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Namemethyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate
SMILESCOC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(=O)OC)cc2)CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C28H23N3O6/c1-35-25(32)16-28(15-24(31-37-28)20-7-5-6-18(14-20)17-29)27(34)30-21-12-10-19(11-13-21)22-8-3-4-9-23(22)26(33)36-2/h3-14H,15-16H2,1-2H3,(H,30,34)
InChIKeySLCGOWKSIMWDCS-UHFFFAOYSA-N
XLogP4.08
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate with MolForge

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Related Compounds

methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 21218714
[amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
CID 10532025
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 11801427
methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate
CID 10707456
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 10841052
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 10604270
3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 10633207
3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10697320
N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 10769852
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate
CID 66785131
3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87470907
2-(3-cyanophenyl)-N-propylbenzamide
CID 56707495

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate (CID 10672914) is methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate is COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(=O)OC)cc2)CC(c2cccc(C#N)c2)=NO1.
What is the InChIKey of methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate?
The InChIKey is SLCGOWKSIMWDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-35-25(32)16-28(15-24(31-37-28)20-7-5-6-18(14-20)17-29)27(34)30-21-12-10-19(11-13-21)22-8-3-4-9-23(22)26(33)36-2/h3-14H,15-16H2,1-2H3,(H,30,34).
What are the key properties of methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate?
methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate has a molecular weight of 497.51 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate is sourced from PubChem (CID 10672914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).