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

C31H31ClN2O5 — CID 67369856

IUPACethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccc(C(C)(C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C31H31ClN2O5/c1-6-37-29(35)31(4,5)24-18-16-22(17-19-24)21-12-14-23(15-13-21)28-27(20(3)33-39-28)34(30(36)38-7-2)26-11-9-8-10-25(26)32/h8-19H,6-7H2,1-5H3
InChIKeyUVCUGBDJPBGRRK-UHFFFAOYSA-N
MW547.05 g/mol
LogP8.11
Rot. Bonds8

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

ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate (PubChem CID 67369856) has the molecular formula C31H31ClN2O5 and a molecular weight of 547.05 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
PubChem CID67369856
Molecular FormulaC31H31ClN2O5
Molecular Weight547.05 g/mol
Exact Mass546.19
IUPAC Nameethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccc(C(C)(C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C31H31ClN2O5/c1-6-37-29(35)31(4,5)24-18-16-22(17-19-24)21-12-14-23(15-13-21)28-27(20(3)33-39-28)34(30(36)38-7-2)26-11-9-8-10-25(26)32/h8-19H,6-7H2,1-5H3
InChIKeyUVCUGBDJPBGRRK-UHFFFAOYSA-N
XLogP8.11
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.05
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 67367595
2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67368384
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
2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
CID 68753175
2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 67368922
ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 58539516
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
ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate
CID 68751944
[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 ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate (CID 67369856) is ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate is CCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccc(C(C)(C)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate?
The InChIKey is UVCUGBDJPBGRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O5/c1-6-37-29(35)31(4,5)24-18-16-22(17-19-24)21-12-14-23(15-13-21)28-27(20(3)33-39-28)34(30(36)38-7-2)26-11-9-8-10-25(26)32/h8-19H,6-7H2,1-5H3.
What are the key properties of ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate?
ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate has a molecular weight of 547.05 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 67369856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).