2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid

C27H22ClFN2O5 — CID 46239305

IUPAC2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c(F)c2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C27H22ClFN2O5/c1-15-25(30-27(34)35-16(2)20-5-3-4-6-22(20)28)26(36-31-15)19-11-12-21(23(29)14-19)18-9-7-17(8-10-18)13-24(32)33/h3-12,14,16H,13H2,1-2H3,(H,30,34)(H,32,33)/t16-/m1/s1
InChIKeyRZKKQGLZOWGTEY-MRXNPFEDSA-N
MW508.93 g/mol
LogP7.05
Rot. Bonds7

About 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid

2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid (PubChem CID 46239305) has the molecular formula C27H22ClFN2O5 and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid
PubChem CID46239305
Molecular FormulaC27H22ClFN2O5
Molecular Weight508.93 g/mol
Exact Mass508.12
IUPAC Name2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c(F)c2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C27H22ClFN2O5/c1-15-25(30-27(34)35-16(2)20-5-3-4-6-22(20)28)26(36-31-15)19-11-12-21(23(29)14-19)18-9-7-17(8-10-18)13-24(32)33/h3-12,14,16H,13H2,1-2H3,(H,30,34)(H,32,33)/t16-/m1/s1
InChIKeyRZKKQGLZOWGTEY-MRXNPFEDSA-N
XLogP7.05
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.93
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid (CID 46239305) is 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c(F)c2)c1NC(=O)O[C@H](C)c1ccccc1Cl.
What is the InChIKey of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid?
The InChIKey is RZKKQGLZOWGTEY-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22ClFN2O5/c1-15-25(30-27(34)35-16(2)20-5-3-4-6-22(20)28)26(36-31-15)19-11-12-21(23(29)14-19)18-9-7-17(8-10-18)13-24(32)33/h3-12,14,16H,13H2,1-2H3,(H,30,34)(H,32,33)/t16-/m1/s1.
What are the key properties of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid?
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid has a molecular weight of 508.93 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid is sourced from PubChem (CID 46239305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).