methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate

C24H19N3O4 — CID 87871091

IUPACmethyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N=C=O)c(OC)c1NCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C24H19N3O4/c1-30-23-21(27-15-28)12-11-20(24(29)31-2)22(23)26-14-16-7-9-17(10-8-16)19-6-4-3-5-18(19)13-25/h3-12,26H,14H2,1-2H3
InChIKeyBMVGPHZXHOEATO-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.60
Rot. Bonds7

About methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate

methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate (PubChem CID 87871091) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate
PubChem CID87871091
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Namemethyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N=C=O)c(OC)c1NCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C24H19N3O4/c1-30-23-21(27-15-28)12-11-20(24(29)31-2)22(23)26-14-16-7-9-17(10-8-16)19-6-4-3-5-18(19)13-25/h3-12,26H,14H2,1-2H3
InChIKeyBMVGPHZXHOEATO-UHFFFAOYSA-N
XLogP4.60
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate?
The IUPAC name of methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate (CID 87871091) is methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate.
What is the SMILES notation for methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate?
The canonical SMILES for methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate is COC(=O)c1ccc(N=C=O)c(OC)c1NCc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate?
The InChIKey is BMVGPHZXHOEATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-30-23-21(27-15-28)12-11-20(24(29)31-2)22(23)26-14-16-7-9-17(10-8-16)19-6-4-3-5-18(19)13-25/h3-12,26H,14H2,1-2H3.
What are the key properties of methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate?
methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate has a molecular weight of 413.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate is sourced from PubChem (CID 87871091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).