2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile

C26H20ClN3O — CID 3661800

IUPAC2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile
SMILESCOc1ccc(Cn2cc(-c3ccccc3)c(C#N)c2N=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClN3O/c1-31-23-13-9-20(10-14-23)17-30-18-25(21-5-3-2-4-6-21)24(15-28)26(30)29-16-19-7-11-22(27)12-8-19/h2-14,16,18H,17H2,1H3
InChIKeyUGEMRESURWAQPG-UHFFFAOYSA-N
MW425.92 g/mol
LogP6.49
Rot. Bonds6

About 2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile

2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile (PubChem CID 3661800) has the molecular formula C26H20ClN3O and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile
PubChem CID3661800
Molecular FormulaC26H20ClN3O
Molecular Weight425.92 g/mol
Exact Mass425.13
IUPAC Name2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile
SMILESCOc1ccc(Cn2cc(-c3ccccc3)c(C#N)c2N=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClN3O/c1-31-23-13-9-20(10-14-23)17-30-18-25(21-5-3-2-4-6-21)24(15-28)26(30)29-16-19-7-11-22(27)12-8-19/h2-14,16,18H,17H2,1H3
InChIKeyUGEMRESURWAQPG-UHFFFAOYSA-N
XLogP6.49
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile (CID 3661800) is 2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile is COc1ccc(Cn2cc(-c3ccccc3)c(C#N)c2N=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile?
The InChIKey is UGEMRESURWAQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O/c1-31-23-13-9-20(10-14-23)17-30-18-25(21-5-3-2-4-6-21)24(15-28)26(30)29-16-19-7-11-22(27)12-8-19/h2-14,16,18H,17H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile?
2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile has a molecular weight of 425.92 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylideneamino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 3661800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).