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

C27H22ClFN2O5 — CID 46240007

IUPAC2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3cc(CC(=O)O)ccc3F)cc2)c1NC(=O)OC(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)19-10-8-18(9-11-19)21-13-17(14-24(32)33)7-12-23(21)29/h3-13,16H,14H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyRWWVUWLGZHIANO-UHFFFAOYSA-N
MW508.93 g/mol
LogP7.05
Rot. Bonds7

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

2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid (PubChem CID 46240007) has the molecular formula C27H22ClFN2O5 and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid
PubChem CID46240007
Molecular FormulaC27H22ClFN2O5
Molecular Weight508.93 g/mol
Exact Mass508.12
IUPAC Name2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3cc(CC(=O)O)ccc3F)cc2)c1NC(=O)OC(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)19-10-8-18(9-11-19)21-13-17(14-24(32)33)7-12-23(21)29/h3-13,16H,14H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyRWWVUWLGZHIANO-UHFFFAOYSA-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-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid (CID 46240007) is 2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid is Cc1noc(-c2ccc(-c3cc(CC(=O)O)ccc3F)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid?
The InChIKey is RWWVUWLGZHIANO-UHFFFAOYSA-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)19-10-8-18(9-11-19)21-13-17(14-24(32)33)7-12-23(21)29/h3-13,16H,14H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid?
2-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]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-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 46240007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).