4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid

C24H18ClNO4 — CID 118536042

IUPAC4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1ccccc1COc1ccc(-c2onc(C(=O)O)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClNO4/c1-15-4-2-3-5-18(15)14-29-20-12-8-17(9-13-20)23-21(22(24(27)28)26-30-23)16-6-10-19(25)11-7-16/h2-13H,14H2,1H3,(H,27,28)
InChIKeyXDMNMKADFVEOOM-UHFFFAOYSA-N
MW419.86 g/mol
LogP6.25
Rot. Bonds6

About 4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid

4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 118536042) has the molecular formula C24H18ClNO4 and a molecular weight of 419.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID118536042
Molecular FormulaC24H18ClNO4
Molecular Weight419.86 g/mol
Exact Mass419.09
IUPAC Name4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1ccccc1COc1ccc(-c2onc(C(=O)O)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClNO4/c1-15-4-2-3-5-18(15)14-29-20-12-8-17(9-13-20)23-21(22(24(27)28)26-30-23)16-6-10-19(25)11-7-16/h2-13H,14H2,1H3,(H,27,28)
InChIKeyXDMNMKADFVEOOM-UHFFFAOYSA-N
XLogP6.25
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid (CID 118536042) is 4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid is Cc1ccccc1COc1ccc(-c2onc(C(=O)O)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is XDMNMKADFVEOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO4/c1-15-4-2-3-5-18(15)14-29-20-12-8-17(9-13-20)23-21(22(24(27)28)26-30-23)16-6-10-19(25)11-7-16/h2-13H,14H2,1H3,(H,27,28).
What are the key properties of 4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 419.86 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 118536042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).