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

C26H22ClN3O5 — CID 68753323

IUPAC2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid
SMILESCc1noc(-c2ccc(-c3cncc(CC(=O)O)c3)cc2)c1NC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C26H22ClN3O5/c1-16-24(29-26(33)34-11-10-19-4-2-3-5-22(19)27)25(35-30-16)20-8-6-18(7-9-20)21-12-17(13-23(31)32)14-28-15-21/h2-9,12,14-15H,10-11,13H2,1H3,(H,29,33)(H,31,32)
InChIKeyHILVSTXTTGMERJ-UHFFFAOYSA-N
MW491.93 g/mol
LogP5.78
Rot. Bonds8

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

2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid (PubChem CID 68753323) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid
PubChem CID68753323
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC Name2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid
SMILESCc1noc(-c2ccc(-c3cncc(CC(=O)O)c3)cc2)c1NC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C26H22ClN3O5/c1-16-24(29-26(33)34-11-10-19-4-2-3-5-22(19)27)25(35-30-16)20-8-6-18(7-9-20)21-12-17(13-23(31)32)14-28-15-21/h2-9,12,14-15H,10-11,13H2,1H3,(H,29,33)(H,31,32)
InChIKeyHILVSTXTTGMERJ-UHFFFAOYSA-N
XLogP5.78
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid (CID 68753323) is 2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid is Cc1noc(-c2ccc(-c3cncc(CC(=O)O)c3)cc2)c1NC(=O)OCCc1ccccc1Cl.
What is the InChIKey of 2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid?
The InChIKey is HILVSTXTTGMERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-16-24(29-26(33)34-11-10-19-4-2-3-5-22(19)27)25(35-30-16)20-8-6-18(7-9-20)21-12-17(13-23(31)32)14-28-15-21/h2-9,12,14-15H,10-11,13H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid?
2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid has a molecular weight of 491.93 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 68753323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).