methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate

C37H28N4O4 — CID 102490180

IUPACmethyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate
SMILESCOC(=O)c1ccc(N(c2ccc(C(=O)OC)cc2)c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1
InChIInChI=1S/C37H28N4O4/c1-44-36(42)26-11-17-30(18-12-26)41(31-19-13-27(14-20-31)37(43)45-2)29-15-9-25(10-16-29)28-23-34(32-7-3-5-21-38-32)40-35(24-28)33-8-4-6-22-39-33/h3-24H,1-2H3
InChIKeyQTJZQQRTCNOSJS-UHFFFAOYSA-N
MW592.66 g/mol
LogP7.92
Rot. Bonds8

About methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate

methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate (PubChem CID 102490180) has the molecular formula C37H28N4O4 and a molecular weight of 592.66 g/mol. Its IUPAC name is methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate
PubChem CID102490180
Molecular FormulaC37H28N4O4
Molecular Weight592.66 g/mol
Exact Mass592.21
IUPAC Namemethyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate
SMILESCOC(=O)c1ccc(N(c2ccc(C(=O)OC)cc2)c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1
InChIInChI=1S/C37H28N4O4/c1-44-36(42)26-11-17-30(18-12-26)41(31-19-13-27(14-20-31)37(43)45-2)29-15-9-25(10-16-29)28-23-34(32-7-3-5-21-38-32)40-35(24-28)33-8-4-6-22-39-33/h3-24H,1-2H3
InChIKeyQTJZQQRTCNOSJS-UHFFFAOYSA-N
XLogP7.92
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate with MolForge

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Related Compounds

4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
Tcmdc-123821
CID 279858
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
4-[[Oxo-[2-(2-pyridinyl)-4-quinolinyl]methyl]amino]benzoic acid methyl ester
CID 2220860
Methyl 4-({[2-(pyridin-4-yl)quinolin-4-yl]carbonyl}amino)benzoate
CID 2327757
N-(4-ethoxycarbonylphenyl)-2,4,6-triphenylpyridinium perchlorate
CID 12531404
Propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate
CID 24892253
4-[4-(2-Pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid
CID 73345794
Ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate
CID 73347280
methyl 2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;hydrochloride
CID 76321186

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate?
The IUPAC name of methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate (CID 102490180) is methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate.
What is the SMILES notation for methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate?
The canonical SMILES for methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate is COC(=O)c1ccc(N(c2ccc(C(=O)OC)cc2)c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.
What is the InChIKey of methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate?
The InChIKey is QTJZQQRTCNOSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O4/c1-44-36(42)26-11-17-30(18-12-26)41(31-19-13-27(14-20-31)37(43)45-2)29-15-9-25(10-16-29)28-23-34(32-7-3-5-21-38-32)40-35(24-28)33-8-4-6-22-39-33/h3-24H,1-2H3.
What are the key properties of methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate?
methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate has a molecular weight of 592.66 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate is sourced from PubChem (CID 102490180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).