2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid

C28H25ClN2O5 — CID 67367595

IUPAC2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccc(C(C)C(=O)O)cc2)cc1
InChIInChI=1S/C28H25ClN2O5/c1-4-35-28(34)31(24-8-6-5-7-23(24)29)25-18(3)30-36-26(25)22-15-13-21(14-16-22)20-11-9-19(10-12-20)17(2)27(32)33/h5-17H,4H2,1-3H3,(H,32,33)
InChIKeyBGCIGPYYPWJKDX-UHFFFAOYSA-N
MW504.97 g/mol
LogP7.45
Rot. Bonds7

About 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid

2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (PubChem CID 67367595) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
PubChem CID67367595
Molecular FormulaC28H25ClN2O5
Molecular Weight504.97 g/mol
Exact Mass504.15
IUPAC Name2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccc(C(C)C(=O)O)cc2)cc1
InChIInChI=1S/C28H25ClN2O5/c1-4-35-28(34)31(24-8-6-5-7-23(24)29)25-18(3)30-36-26(25)22-15-13-21(14-16-22)20-11-9-19(10-12-20)17(2)27(32)33/h5-17H,4H2,1-3H3,(H,32,33)
InChIKeyBGCIGPYYPWJKDX-UHFFFAOYSA-N
XLogP7.45
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 67368922
2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67368384
ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 67369856
methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate
CID 68755255
methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
CID 67368189
4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid
CID 68752838
4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 68753144
2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
CID 68753175
ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate
CID 68751079
ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate
CID 68751944
2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
CID 66963972
[6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid
CID 68751355

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (CID 67367595) is 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is CCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccc(C(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The InChIKey is BGCIGPYYPWJKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5/c1-4-35-28(34)31(24-8-6-5-7-23(24)29)25-18(3)30-36-26(25)22-15-13-21(14-16-22)20-11-9-19(10-12-20)17(2)27(32)33/h5-17H,4H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid has a molecular weight of 504.97 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67367595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).