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

C27H22ClFN2O5 — CID 70875777

IUPAC2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid
SMILESCc1noc(-c2cccc(-c3cc(CC(=O)O)ccc3F)c2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H22ClFN2O5/c1-15-25(30-27(34)35-16(2)20-8-3-4-9-22(20)28)26(36-31-15)19-7-5-6-18(14-19)21-12-17(13-24(32)33)10-11-23(21)29/h3-12,14,16H,13H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyNEOVJGXQGWZFCR-UHFFFAOYSA-N
MW508.93 g/mol
LogP7.05
Rot. Bonds7

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

2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid (PubChem CID 70875777) has the molecular formula C27H22ClFN2O5 and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid
PubChem CID70875777
Molecular FormulaC27H22ClFN2O5
Molecular Weight508.93 g/mol
Exact Mass508.12
IUPAC Name2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid
SMILESCc1noc(-c2cccc(-c3cc(CC(=O)O)ccc3F)c2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H22ClFN2O5/c1-15-25(30-27(34)35-16(2)20-8-3-4-9-22(20)28)26(36-31-15)19-7-5-6-18(14-19)21-12-17(13-24(32)33)10-11-23(21)29/h3-12,14,16H,13H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyNEOVJGXQGWZFCR-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

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

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Related Compounds

2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid
CID 68885888
2-[4-[4-[3-methyl-4-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46239000
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid
CID 46239991
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid
CID 71265838
2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid
CID 71265223
ethyl 6-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate
CID 68754803

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid (CID 70875777) is 2-[3-[3-[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-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid is Cc1noc(-c2cccc(-c3cc(CC(=O)O)ccc3F)c2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid?
The InChIKey is NEOVJGXQGWZFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN2O5/c1-15-25(30-27(34)35-16(2)20-8-3-4-9-22(20)28)26(36-31-15)19-7-5-6-18(14-19)21-12-17(13-24(32)33)10-11-23(21)29/h3-12,14,16H,13H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid?
2-[3-[3-[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-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 70875777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).