diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C58H58N4O14 — CID 101440790

IUPACdiethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccc(NC(=O)COc2ccccc2OCC(=O)Nc2cccc(C3C(C(=O)OCC)=CN(c4ccc(OC)cc4)C=C3C(=O)OCC)c2)c1
InChIInChI=1S/C58H58N4O14/c1-7-71-55(65)45-31-61(41-21-25-43(69-5)26-22-41)32-46(56(66)72-8-2)53(45)37-15-13-17-39(29-37)59-51(63)35-75-49-19-11-12-20-50(49)76-36-52(64)60-40-18-14-16-38(30-40)54-47(57(67)73-9-3)33-62(34-48(54)58(68)74-10-4)42-23-27-44(70-6)28-24-42/h11-34,53-54H,7-10,35-36H2,1-6H3,(H,59,63)(H,60,64)
InChIKeyKRJDYFQKQQDSMC-UHFFFAOYSA-N
MW1035.12 g/mol
LogP8.73
Rot. Bonds22

About diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 101440790) has the molecular formula C58H58N4O14 and a molecular weight of 1035.12 g/mol. Its IUPAC name is diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID101440790
Molecular FormulaC58H58N4O14
Molecular Weight1035.12 g/mol
Exact Mass1034.39
IUPAC Namediethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccc(NC(=O)COc2ccccc2OCC(=O)Nc2cccc(C3C(C(=O)OCC)=CN(c4ccc(OC)cc4)C=C3C(=O)OCC)c2)c1
InChIInChI=1S/C58H58N4O14/c1-7-71-55(65)45-31-61(41-21-25-43(69-5)26-22-41)32-46(56(66)72-8-2)53(45)37-15-13-17-39(29-37)59-51(63)35-75-49-19-11-12-20-50(49)76-36-52(64)60-40-18-14-16-38(30-40)54-47(57(67)73-9-3)33-62(34-48(54)58(68)74-10-4)42-23-27-44(70-6)28-24-42/h11-34,53-54H,7-10,35-36H2,1-6H3,(H,59,63)(H,60,64)
InChIKeyKRJDYFQKQQDSMC-UHFFFAOYSA-N
XLogP8.73
TPSA206.80 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.12
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

diethyl 4-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256072
ethyl 2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]benzoate
CID 7694825
diethyl 4-(3-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758718
butyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]benzoate
CID 19165843
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231339
2,5-dimethoxy-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]benzamide
CID 55886827
2-(2-amino-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 43438063
2-(2-acetylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 7859310
N-(2,4-dimethoxyphenyl)-2-(2-ethoxyphenoxy)acetamide
CID 7930919
ethyl N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]phenyl]carbamate
CID 2092397
N-(3-hexoxyphenyl)-2-(2-methoxyphenoxy)acetamide
CID 17094764
2-(2-bromophenoxy)-N-(3-methoxyphenyl)acetamide
CID 729437

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 101440790) is diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccc(NC(=O)COc2ccccc2OCC(=O)Nc2cccc(C3C(C(=O)OCC)=CN(c4ccc(OC)cc4)C=C3C(=O)OCC)c2)c1.
What is the InChIKey of diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is KRJDYFQKQQDSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58N4O14/c1-7-71-55(65)45-31-61(41-21-25-43(69-5)26-22-41)32-46(56(66)72-8-2)53(45)37-15-13-17-39(29-37)59-51(63)35-75-49-19-11-12-20-50(49)76-36-52(64)60-40-18-14-16-38(30-40)54-47(57(67)73-9-3)33-62(34-48(54)58(68)74-10-4)42-23-27-44(70-6)28-24-42/h11-34,53-54H,7-10,35-36H2,1-6H3,(H,59,63)(H,60,64).
What are the key properties of diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 1035.12 g/mol, XLogP of 8.73, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3-[[2-[2-[2-[3-[3,5-bis(ethoxycarbonyl)-1-(4-methoxyphenyl)-4H-pyridin-4-yl]anilino]-2-oxoethoxy]phenoxy]acetyl]amino]phenyl]-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 101440790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).