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

C26H22ClN3O5 — CID 68755255

IUPACmethyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccc(C(=O)OC)nc2)cc1
InChIInChI=1S/C26H22ClN3O5/c1-4-34-26(32)30(22-8-6-5-7-20(22)27)23-16(2)29-35-24(23)18-11-9-17(10-12-18)19-13-14-21(28-15-19)25(31)33-3/h5-15H,4H2,1-3H3
InChIKeyRRPMWOHZGOTQSX-UHFFFAOYSA-N
MW491.93 g/mol
LogP6.45
Rot. Bonds6

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

methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate (PubChem CID 68755255) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate
PubChem CID68755255
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC Namemethyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccc(C(=O)OC)nc2)cc1
InChIInChI=1S/C26H22ClN3O5/c1-4-34-26(32)30(22-8-6-5-7-20(22)27)23-16(2)29-35-24(23)18-11-9-17(10-12-18)19-13-14-21(28-15-19)25(31)33-3/h5-15H,4H2,1-3H3
InChIKeyRRPMWOHZGOTQSX-UHFFFAOYSA-N
XLogP6.45
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
CID 67368189
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
2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67368384
4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid
CID 68752838
4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 68753144
2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 67368922
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
ethyl 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]sulfanylphenyl]acetate
CID 68751079
[6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid
CID 68751355
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate (CID 68755255) is methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate is CCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccc(C(=O)OC)nc2)cc1.
What is the InChIKey of methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate?
The InChIKey is RRPMWOHZGOTQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-4-34-26(32)30(22-8-6-5-7-20(22)27)23-16(2)29-35-24(23)18-11-9-17(10-12-18)19-13-14-21(28-15-19)25(31)33-3/h5-15H,4H2,1-3H3.
What are the key properties of methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate?
methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate has a molecular weight of 491.93 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 68755255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).