methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate

C27H24N2O3 — CID 135032315

IUPACmethyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(N(Cc3ccc(C)cc3)Cc3ccc(C)cc3)c(C#N)c2c1
InChIInChI=1S/C27H24N2O3/c1-18-4-8-20(9-5-18)16-29(17-21-10-6-19(2)7-11-21)26-24(15-28)23-14-22(27(30)31-3)12-13-25(23)32-26/h4-14H,16-17H2,1-3H3
InChIKeyXFJUUBZQROSNEX-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.91
Rot. Bonds6

About methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate

methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate (PubChem CID 135032315) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate
PubChem CID135032315
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Namemethyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(N(Cc3ccc(C)cc3)Cc3ccc(C)cc3)c(C#N)c2c1
InChIInChI=1S/C27H24N2O3/c1-18-4-8-20(9-5-18)16-29(17-21-10-6-19(2)7-11-21)26-24(15-28)23-14-22(27(30)31-3)12-13-25(23)32-26/h4-14H,16-17H2,1-3H3
InChIKeyXFJUUBZQROSNEX-UHFFFAOYSA-N
XLogP5.91
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate (CID 135032315) is methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate is COC(=O)c1ccc2oc(N(Cc3ccc(C)cc3)Cc3ccc(C)cc3)c(C#N)c2c1.
What is the InChIKey of methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate?
The InChIKey is XFJUUBZQROSNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-18-4-8-20(9-5-18)16-29(17-21-10-6-19(2)7-11-21)26-24(15-28)23-14-22(27(30)31-3)12-13-25(23)32-26/h4-14H,16-17H2,1-3H3.
What are the key properties of methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate?
methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate is sourced from PubChem (CID 135032315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).