2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid

C19H14ClNO4 — CID 143141053

IUPAC2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCc1ccc(-c2onc(-c3ccc(CC(=O)O)cc3Cl)c2C=O)cc1
InChIInChI=1S/C19H14ClNO4/c1-11-2-5-13(6-3-11)19-15(10-22)18(21-25-19)14-7-4-12(8-16(14)20)9-17(23)24/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyIHKXTKLMIDIZPQ-UHFFFAOYSA-N
MW355.78 g/mol
LogP4.41
Rot. Bonds5

About 2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid

2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 143141053) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID143141053
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Name2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCc1ccc(-c2onc(-c3ccc(CC(=O)O)cc3Cl)c2C=O)cc1
InChIInChI=1S/C19H14ClNO4/c1-11-2-5-13(6-3-11)19-15(10-22)18(21-25-19)14-7-4-12(8-16(14)20)9-17(23)24/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyIHKXTKLMIDIZPQ-UHFFFAOYSA-N
XLogP4.41
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (CID 143141053) is 2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is Cc1ccc(-c2onc(-c3ccc(CC(=O)O)cc3Cl)c2C=O)cc1.
What is the InChIKey of 2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is IHKXTKLMIDIZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO4/c1-11-2-5-13(6-3-11)19-15(10-22)18(21-25-19)14-7-4-12(8-16(14)20)9-17(23)24/h2-8,10H,9H2,1H3,(H,23,24).
What are the key properties of 2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid has a molecular weight of 355.78 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 143141053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).