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

C26H25ClN2O5 — CID 68753144

IUPAC4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1cccc(C2=CCC(C(=O)O)CC2)c1
InChIInChI=1S/C26H25ClN2O5/c1-3-33-26(32)29(22-10-5-4-9-21(22)27)23-16(2)28-34-24(23)20-8-6-7-19(15-20)17-11-13-18(14-12-17)25(30)31/h4-11,15,18H,3,12-14H2,1-2H3,(H,30,31)
InChIKeyFSMZIPUDCIPJDA-UHFFFAOYSA-N
MW480.95 g/mol
LogP6.87
Rot. Bonds6

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

4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 68753144) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is 4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID68753144
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1cccc(C2=CCC(C(=O)O)CC2)c1
InChIInChI=1S/C26H25ClN2O5/c1-3-33-26(32)29(22-10-5-4-9-21(22)27)23-16(2)28-34-24(23)20-8-6-7-19(15-20)17-11-13-18(14-12-17)25(30)31/h4-11,15,18H,3,12-14H2,1-2H3,(H,30,31)
InChIKeyFSMZIPUDCIPJDA-UHFFFAOYSA-N
XLogP6.87
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

AM-966
CID 46240292
[1,1'-Biphenyl]-4-acetic acid, 4'-[4-[[[1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]-
CID 46239909
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenyl]phenyl]acetic acid
CID 46239305
2-[3-[4-[4-[1-(2-Chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid
CID 46240007
2-[5-[4-[4-[1-(2-Chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2-fluorophenyl]acetic acid
CID 46240009
(4'-{4-[1-(4-Chloro-2-fluoro-phenyl)-ethoxycarbonylamino]-3-methyl-isoxazol-5-yl}-biphenyl-4-yl)-acetic acid
CID 46240204
2-[3-[3-[4-[1-(2-Chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid
CID 50924406
2-[5-[3-[4-[1-(2-Chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid
CID 50924407
2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66963464
2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66963469
2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid
CID 66963815
2-[5-[3-[4-[2-(2-Chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid
CID 66963816

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid (CID 68753144) is 4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1cccc(C2=CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FSMZIPUDCIPJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-3-33-26(32)29(22-10-5-4-9-21(22)27)23-16(2)28-34-24(23)20-8-6-7-19(15-20)17-11-13-18(14-12-17)25(30)31/h4-11,15,18H,3,12-14H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 480.95 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 68753144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).