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

C27H22F2N2O5 — CID 46238794

IUPAC2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1cccc(F)c1F
InChIInChI=1S/C27H22F2N2O5/c1-15-25(30-27(34)35-16(2)21-4-3-5-22(28)24(21)29)26(36-31-15)20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-23(32)33/h3-13,16H,14H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyGMSKNBNTSXARRC-UHFFFAOYSA-N
MW492.48 g/mol
LogP6.53
Rot. Bonds7

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

2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 46238794) has the molecular formula C27H22F2N2O5 and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
PubChem CID46238794
Molecular FormulaC27H22F2N2O5
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1cccc(F)c1F
InChIInChI=1S/C27H22F2N2O5/c1-15-25(30-27(34)35-16(2)21-4-3-5-22(28)24(21)29)26(36-31-15)20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-23(32)33/h3-13,16H,14H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyGMSKNBNTSXARRC-UHFFFAOYSA-N
XLogP6.53
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Bms-986020
CID 49792850
3-(((4-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methyl-5-isoxazolyl)phenyl)methyl)thio)propanoic acid
CID 10367662
2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46213949
AM-966
CID 46240292
2-Chloro-6-fluorobenzyl (3-(2,6-dimethylphenyl)-5-methylisoxazol-4-yl)carbamate
CID 25204604
1-phenylethyl N-(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamate
CID 44454369
trans-(1S,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 152498197
cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155153784
3-[({4-[4-({[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid
CID 40467027
Sodium (R)-2-(4'-(3-methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5-yl)-[1,1'-biphenyl]-4-yl)acetate
CID 53303875
4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid
CID 166628123
3-[({4-[4-({[(1S)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid
CID 25834414

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 46238794) is 2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1cccc(F)c1F.
What is the InChIKey of 2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The InChIKey is GMSKNBNTSXARRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O5/c1-15-25(30-27(34)35-16(2)21-4-3-5-22(28)24(21)29)26(36-31-15)20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-23(32)33/h3-13,16H,14H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 492.48 g/mol, XLogP of 6.53, 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-[1-(2,3-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 46238794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).