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

C45H34N4O4 — CID 102490181

IUPACmethyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate
SMILESCOC(=O)c1ccc(N(c2ccc(/C=C/c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)cc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C45H34N4O4/c1-52-44(50)34-17-23-38(24-18-34)49(39-25-19-35(20-26-39)45(51)53-2)37-21-13-32(14-22-37)10-9-31-11-15-33(16-12-31)36-29-42(40-7-3-5-27-46-40)48-43(30-36)41-8-4-6-28-47-41/h3-30H,1-2H3/b10-9+
InChIKeyOVKMSVNABMSCBL-MDZDMXLPSA-N
MW694.79 g/mol
LogP10.09
Rot. Bonds10

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

methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate (PubChem CID 102490181) has the molecular formula C45H34N4O4 and a molecular weight of 694.79 g/mol. Its IUPAC name is methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate
PubChem CID102490181
Molecular FormulaC45H34N4O4
Molecular Weight694.79 g/mol
Exact Mass694.26
IUPAC Namemethyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate
SMILESCOC(=O)c1ccc(N(c2ccc(/C=C/c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)cc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C45H34N4O4/c1-52-44(50)34-17-23-38(24-18-34)49(39-25-19-35(20-26-39)45(51)53-2)37-21-13-32(14-22-37)10-9-31-11-15-33(16-12-31)36-29-42(40-7-3-5-27-46-40)48-43(30-36)41-8-4-6-28-47-41/h3-30H,1-2H3/b10-9+
InChIKeyOVKMSVNABMSCBL-MDZDMXLPSA-N
XLogP10.09
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
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
Ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid
CID 44533806
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
SP inhibitor 1
CID 163409030
methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 166631687
Methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide
CID 71657187

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate?
The IUPAC name of methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate (CID 102490181) is methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate.
What is the SMILES notation for methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate?
The canonical SMILES for methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate is COC(=O)c1ccc(N(c2ccc(/C=C/c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)cc2)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate?
The InChIKey is OVKMSVNABMSCBL-MDZDMXLPSA-N. The full InChI is InChI=1S/C45H34N4O4/c1-52-44(50)34-17-23-38(24-18-34)49(39-25-19-35(20-26-39)45(51)53-2)37-21-13-32(14-22-37)10-9-31-11-15-33(16-12-31)36-29-42(40-7-3-5-27-46-40)48-43(30-36)41-8-4-6-28-47-41/h3-30H,1-2H3/b10-9+.
What are the key properties of methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate?
methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate has a molecular weight of 694.79 g/mol, XLogP of 10.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate is sourced from PubChem (CID 102490181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).