5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid

C25H21NO7 — CID 127031679

IUPAC5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid
SMILESCOc1ccc(C2=NOC(c3ccccc3)C2C(=O)c2ccc(O)c(C(=O)O)c2)c(OC)c1
InChIInChI=1S/C25H21NO7/c1-31-16-9-10-17(20(13-16)32-2)22-21(24(33-26-22)14-6-4-3-5-7-14)23(28)15-8-11-19(27)18(12-15)25(29)30/h3-13,21,24,27H,1-2H3,(H,29,30)
InChIKeyAPLINOMVPITYID-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.08
Rot. Bonds7

About 5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid

5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid (PubChem CID 127031679) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is 5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid
PubChem CID127031679
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid
SMILESCOc1ccc(C2=NOC(c3ccccc3)C2C(=O)c2ccc(O)c(C(=O)O)c2)c(OC)c1
InChIInChI=1S/C25H21NO7/c1-31-16-9-10-17(20(13-16)32-2)22-21(24(33-26-22)14-6-4-3-5-7-14)23(28)15-8-11-19(27)18(12-15)25(29)30/h3-13,21,24,27H,1-2H3,(H,29,30)
InChIKeyAPLINOMVPITYID-UHFFFAOYSA-N
XLogP4.08
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

[(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 7371850
(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988225
(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988226
benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 991096
2-(2,4-dimethoxyphenyl)pyridine-3-carboxylic acid
CID 53223736
3-(2,4-dimethoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 82296819
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198426
4-(2,4-dimethoxyphenyl)-3-methylbenzoic acid
CID 53227204
5-(2,4-dimethoxyphenyl)pyridine-3-carboxylic acid
CID 24729791
2-chloro-4-(2,4-dimethoxyphenyl)benzoic acid
CID 53227218

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid (CID 127031679) is 5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid is COc1ccc(C2=NOC(c3ccccc3)C2C(=O)c2ccc(O)c(C(=O)O)c2)c(OC)c1.
What is the InChIKey of 5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid?
The InChIKey is APLINOMVPITYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7/c1-31-16-9-10-17(20(13-16)32-2)22-21(24(33-26-22)14-6-4-3-5-7-14)23(28)15-8-11-19(27)18(12-15)25(29)30/h3-13,21,24,27H,1-2H3,(H,29,30).
What are the key properties of 5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid?
5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid has a molecular weight of 447.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 127031679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).