[2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate

C39H32N4O5 — CID 91230389

IUPAC[2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate
SMILESCCOc1cccc(-c2ccc(Nc3ccccc3C(=O)OC(=O)c3ccccc3Nc3ccc(-c4cccc(OC)c4)nc3)cn2)c1
InChIInChI=1S/C39H32N4O5/c1-3-47-31-13-9-11-27(23-31)35-21-19-29(25-41-35)43-37-17-7-5-15-33(37)39(45)48-38(44)32-14-4-6-16-36(32)42-28-18-20-34(40-24-28)26-10-8-12-30(22-26)46-2/h4-25,42-43H,3H2,1-2H3
InChIKeyHXAQBQLRPIZGGD-UHFFFAOYSA-N
MW636.71 g/mol
LogP8.70
Rot. Bonds11

About [2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate

[2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate (PubChem CID 91230389) has the molecular formula C39H32N4O5 and a molecular weight of 636.71 g/mol. Its IUPAC name is [2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name[2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate
PubChem CID91230389
Molecular FormulaC39H32N4O5
Molecular Weight636.71 g/mol
Exact Mass636.24
IUPAC Name[2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate
SMILESCCOc1cccc(-c2ccc(Nc3ccccc3C(=O)OC(=O)c3ccccc3Nc3ccc(-c4cccc(OC)c4)nc3)cn2)c1
InChIInChI=1S/C39H32N4O5/c1-3-47-31-13-9-11-27(23-31)35-21-19-29(25-41-35)43-37-17-7-5-15-33(37)39(45)48-38(44)32-14-4-6-16-36(32)42-28-18-20-34(40-24-28)26-10-8-12-30(22-26)46-2/h4-25,42-43H,3H2,1-2H3
InChIKeyHXAQBQLRPIZGGD-UHFFFAOYSA-N
XLogP8.70
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of [2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate (CID 91230389) is [2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for [2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for [2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate is CCOc1cccc(-c2ccc(Nc3ccccc3C(=O)OC(=O)c3ccccc3Nc3ccc(-c4cccc(OC)c4)nc3)cn2)c1.
What is the InChIKey of [2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate?
The InChIKey is HXAQBQLRPIZGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N4O5/c1-3-47-31-13-9-11-27(23-31)35-21-19-29(25-41-35)43-37-17-7-5-15-33(37)39(45)48-38(44)32-14-4-6-16-36(32)42-28-18-20-34(40-24-28)26-10-8-12-30(22-26)46-2/h4-25,42-43H,3H2,1-2H3.
What are the key properties of [2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate?
[2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate has a molecular weight of 636.71 g/mol, XLogP of 8.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 2-[[6-(3-methoxyphenyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 91230389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).