[2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate

C43H40N4O5 — CID 91536977

IUPAC[2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCOc1cccc(-c2ccc(Nc3ccc(C)cc3C(=O)OC(=O)c3cc(C)ccc3Nc3cnc(-c4cccc(OCC)c4)c(C)c3)cn2)c1
InChIInChI=1S/C43H40N4O5/c1-6-50-34-12-8-10-30(23-34)38-19-16-32(25-44-38)46-39-17-14-27(3)20-36(39)42(48)52-43(49)37-21-28(4)15-18-40(37)47-33-22-29(5)41(45-26-33)31-11-9-13-35(24-31)51-7-2/h8-26,46-47H,6-7H2,1-5H3
InChIKeyRAYUQMNZERXHLP-UHFFFAOYSA-N
MW692.82 g/mol
LogP10.02
Rot. Bonds12

About [2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate

[2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate (PubChem CID 91536977) has the molecular formula C43H40N4O5 and a molecular weight of 692.82 g/mol. Its IUPAC name is [2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Name[2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate
PubChem CID91536977
Molecular FormulaC43H40N4O5
Molecular Weight692.82 g/mol
Exact Mass692.30
IUPAC Name[2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCOc1cccc(-c2ccc(Nc3ccc(C)cc3C(=O)OC(=O)c3cc(C)ccc3Nc3cnc(-c4cccc(OCC)c4)c(C)c3)cn2)c1
InChIInChI=1S/C43H40N4O5/c1-6-50-34-12-8-10-30(23-34)38-19-16-32(25-44-38)46-39-17-14-27(3)20-36(39)42(48)52-43(49)37-21-28(4)15-18-40(37)47-33-22-29(5)41(45-26-33)31-11-9-13-35(24-31)51-7-2/h8-26,46-47H,6-7H2,1-5H3
InChIKeyRAYUQMNZERXHLP-UHFFFAOYSA-N
XLogP10.02
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 510.02
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)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The IUPAC name of [2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate (CID 91536977) is [2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate.
What is the SMILES notation for [2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The canonical SMILES for [2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate is CCOc1cccc(-c2ccc(Nc3ccc(C)cc3C(=O)OC(=O)c3cc(C)ccc3Nc3cnc(-c4cccc(OCC)c4)c(C)c3)cn2)c1.
What is the InChIKey of [2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The InChIKey is RAYUQMNZERXHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O5/c1-6-50-34-12-8-10-30(23-34)38-19-16-32(25-44-38)46-39-17-14-27(3)20-36(39)42(48)52-43(49)37-21-28(4)15-18-40(37)47-33-22-29(5)41(45-26-33)31-11-9-13-35(24-31)51-7-2/h8-26,46-47H,6-7H2,1-5H3.
What are the key properties of [2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate?
[2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate has a molecular weight of 692.82 g/mol, XLogP of 10.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate is sourced from PubChem (CID 91536977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).