3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid

C24H21ClN4O5 — CID 68752160

IUPAC3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCc1noc(-c2ccc(Cn3cncc3C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C24H21ClN4O5/c1-14-21(27-24(32)33-15(2)18-5-3-4-6-19(18)25)22(34-28-14)17-9-7-16(8-10-17)12-29-13-26-11-20(29)23(30)31/h3-11,13,15H,12H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyNEKIQRDLNNCLQO-UHFFFAOYSA-N
MW480.91 g/mol
LogP5.56
Rot. Bonds7

About 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid

3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 68752160) has the molecular formula C24H21ClN4O5 and a molecular weight of 480.91 g/mol. Its IUPAC name is 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID68752160
Molecular FormulaC24H21ClN4O5
Molecular Weight480.91 g/mol
Exact Mass480.12
IUPAC Name3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCc1noc(-c2ccc(Cn3cncc3C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C24H21ClN4O5/c1-14-21(27-24(32)33-15(2)18-5-3-4-6-19(18)25)22(34-28-14)17-9-7-16(8-10-17)12-29-13-26-11-20(29)23(30)31/h3-11,13,15H,12H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyNEKIQRDLNNCLQO-UHFFFAOYSA-N
XLogP5.56
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
CID 22279646
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426963
2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426965
1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 22279594
1-(2-chlorophenyl)ethyl N-[5-(4-cyanophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279580
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 90428450
1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123391483

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid (CID 68752160) is 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid is Cc1noc(-c2ccc(Cn3cncc3C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is NEKIQRDLNNCLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5/c1-14-21(27-24(32)33-15(2)18-5-3-4-6-19(18)25)22(34-28-14)17-9-7-16(8-10-17)12-29-13-26-11-20(29)23(30)31/h3-11,13,15H,12H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid?
3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 480.91 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 68752160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).