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

C27H23ClN2O5 — CID 67368189

IUPACmethyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C27H23ClN2O5/c1-4-34-27(32)30(23-12-8-7-11-22(23)28)24-17(2)29-35-25(24)19-15-13-18(14-16-19)20-9-5-6-10-21(20)26(31)33-3/h5-16H,4H2,1-3H3
InChIKeyCRYTZGDSKUQYPD-UHFFFAOYSA-N
MW490.94 g/mol
LogP7.05
Rot. Bonds6

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

methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate (PubChem CID 67368189) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
PubChem CID67368189
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Namemethyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C27H23ClN2O5/c1-4-34-27(32)30(23-12-8-7-11-22(23)28)24-17(2)29-35-25(24)19-15-13-18(14-16-19)20-9-5-6-10-21(20)26(31)33-3/h5-16H,4H2,1-3H3
InChIKeyCRYTZGDSKUQYPD-UHFFFAOYSA-N
XLogP7.05
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate (CID 67368189) is methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate is CCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate?
The InChIKey is CRYTZGDSKUQYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-4-34-27(32)30(23-12-8-7-11-22(23)28)24-17(2)29-35-25(24)19-15-13-18(14-16-19)20-9-5-6-10-21(20)26(31)33-3/h5-16H,4H2,1-3H3.
What are the key properties of methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate?
methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate has a molecular weight of 490.94 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate is sourced from PubChem (CID 67368189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).