6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid

C25H20ClN3O5 — CID 66963946

IUPAC6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(-c2cccc(-c3cccc(C(=O)O)n3)c2)noc1C
InChIInChI=1S/C25H20ClN3O5/c1-3-33-25(32)29(21-13-5-4-10-18(21)26)23-15(2)34-28-22(23)17-9-6-8-16(14-17)19-11-7-12-20(27-19)24(30)31/h4-14H,3H2,1-2H3,(H,30,31)
InChIKeyMQLJDTZWYITTQY-UHFFFAOYSA-N
MW477.90 g/mol
LogP6.36
Rot. Bonds6

About 6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid

6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid (PubChem CID 66963946) has the molecular formula C25H20ClN3O5 and a molecular weight of 477.90 g/mol. Its IUPAC name is 6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid
PubChem CID66963946
Molecular FormulaC25H20ClN3O5
Molecular Weight477.90 g/mol
Exact Mass477.11
IUPAC Name6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(-c2cccc(-c3cccc(C(=O)O)n3)c2)noc1C
InChIInChI=1S/C25H20ClN3O5/c1-3-33-25(32)29(21-13-5-4-10-18(21)26)23-15(2)34-28-22(23)17-9-6-8-16(14-17)19-11-7-12-20(27-19)24(30)31/h4-14H,3H2,1-2H3,(H,30,31)
InChIKeyMQLJDTZWYITTQY-UHFFFAOYSA-N
XLogP6.36
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid (CID 66963946) is 6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid is CCOC(=O)N(c1ccccc1Cl)c1c(-c2cccc(-c3cccc(C(=O)O)n3)c2)noc1C.
What is the InChIKey of 6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is MQLJDTZWYITTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5/c1-3-33-25(32)29(21-13-5-4-10-18(21)26)23-15(2)34-28-22(23)17-9-6-8-16(14-17)19-11-7-12-20(27-19)24(30)31/h4-14H,3H2,1-2H3,(H,30,31).
What are the key properties of 6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid?
6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 477.90 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 66963946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).