4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid

C26H22N2O5 — CID 67352405

IUPAC4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
SMILESCc1noc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C26H22N2O5/c1-16-23(27-26(31)32-17(2)18-6-4-3-5-7-18)24(33-28-16)21-12-8-19(9-13-21)20-10-14-22(15-11-20)25(29)30/h3-15,17H,1-2H3,(H,27,31)(H,29,30)
InChIKeyQJOGQGHFRBEIHS-UHFFFAOYSA-N
MW442.47 g/mol
LogP6.32
Rot. Bonds6

About 4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid

4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid (PubChem CID 67352405) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
PubChem CID67352405
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
SMILESCc1noc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C26H22N2O5/c1-16-23(27-26(31)32-17(2)18-6-4-3-5-7-18)24(33-28-16)21-12-8-19(9-13-21)20-10-14-22(15-11-20)25(29)30/h3-15,17H,1-2H3,(H,27,31)(H,29,30)
InChIKeyQJOGQGHFRBEIHS-UHFFFAOYSA-N
XLogP6.32
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid with MolForge

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Related Compounds

4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
1-phenylethyl N-[5-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 159784936
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
2-aminoethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 70651118
3,3-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 90298823

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid (CID 67352405) is 4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid is Cc1noc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid?
The InChIKey is QJOGQGHFRBEIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-16-23(27-26(31)32-17(2)18-6-4-3-5-7-18)24(33-28-16)21-12-8-19(9-13-21)20-10-14-22(15-11-20)25(29)30/h3-15,17H,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid?
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid has a molecular weight of 442.47 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 67352405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).