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

C27H22Cl2N2O5 — CID 68752838

IUPAC4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(Cc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C27H22Cl2N2O5/c1-3-35-27(34)31(23-7-5-4-6-22(23)29)24-16(2)30-36-25(24)18-10-8-17(9-11-18)14-20-15-19(26(32)33)12-13-21(20)28/h4-13,15H,3,14H2,1-2H3,(H,32,33)
InChIKeyKJSYJHXYFMGHGR-UHFFFAOYSA-N
MW525.39 g/mol
LogP7.54
Rot. Bonds7

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

4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid (PubChem CID 68752838) has the molecular formula C27H22Cl2N2O5 and a molecular weight of 525.39 g/mol. Its IUPAC name is 4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid
PubChem CID68752838
Molecular FormulaC27H22Cl2N2O5
Molecular Weight525.39 g/mol
Exact Mass524.09
IUPAC Name4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(Cc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C27H22Cl2N2O5/c1-3-35-27(34)31(23-7-5-4-6-22(23)29)24-16(2)30-36-25(24)18-10-8-17(9-11-18)14-20-15-19(26(32)33)12-13-21(20)28/h4-13,15H,3,14H2,1-2H3,(H,32,33)
InChIKeyKJSYJHXYFMGHGR-UHFFFAOYSA-N
XLogP7.54
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid with MolForge

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Related Compounds

2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67368384
2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 67367595
ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 67369856
methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
CID 67368189
methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate
CID 68755255
4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 68753144
ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate
CID 68751079
2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid
CID 66963811
2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
CID 66963972
ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate
CID 68751944
2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
CID 68753175
6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid
CID 66963946

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid (CID 68752838) is 4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid is CCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(Cc2cc(C(=O)O)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid?
The InChIKey is KJSYJHXYFMGHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5/c1-3-35-27(34)31(23-7-5-4-6-22(23)29)24-16(2)30-36-25(24)18-10-8-17(9-11-18)14-20-15-19(26(32)33)12-13-21(20)28/h4-13,15H,3,14H2,1-2H3,(H,32,33).
What are the key properties of 4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid?
4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid has a molecular weight of 525.39 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 68752838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).