(Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile

C23H25IN2O — CID 10050481

IUPAC(Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile
SMILESCN(/C(C#N)=C\C(/C=C/OCc1ccccc1)CCCI)c1ccccc1
InChIInChI=1S/C23H25IN2O/c1-26(22-12-6-3-7-13-22)23(18-25)17-20(11-8-15-24)14-16-27-19-21-9-4-2-5-10-21/h2-7,9-10,12-14,16-17,20H,8,11,15,19H2,1H3/b16-14+,23-17-
InChIKeyTUGDKNHGGDRHJR-WWZYOZMISA-N
MW472.37 g/mol
LogP6.09
Rot. Bonds10

About (Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile

(Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile (PubChem CID 10050481) has the molecular formula C23H25IN2O and a molecular weight of 472.37 g/mol. Its IUPAC name is (Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile.

Molecular Properties

Compound Name(Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile
PubChem CID10050481
Molecular FormulaC23H25IN2O
Molecular Weight472.37 g/mol
Exact Mass472.10
IUPAC Name(Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile
SMILESCN(/C(C#N)=C\C(/C=C/OCc1ccccc1)CCCI)c1ccccc1
InChIInChI=1S/C23H25IN2O/c1-26(22-12-6-3-7-13-22)23(18-25)17-20(11-8-15-24)14-16-27-19-21-9-4-2-5-10-21/h2-7,9-10,12-14,16-17,20H,8,11,15,19H2,1H3/b16-14+,23-17-
InChIKeyTUGDKNHGGDRHJR-WWZYOZMISA-N
XLogP6.09
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile?
The IUPAC name of (Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile (CID 10050481) is (Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile.
What is the SMILES notation for (Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile?
The canonical SMILES for (Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile is CN(/C(C#N)=C\C(/C=C/OCc1ccccc1)CCCI)c1ccccc1.
What is the InChIKey of (Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile?
The InChIKey is TUGDKNHGGDRHJR-WWZYOZMISA-N. The full InChI is InChI=1S/C23H25IN2O/c1-26(22-12-6-3-7-13-22)23(18-25)17-20(11-8-15-24)14-16-27-19-21-9-4-2-5-10-21/h2-7,9-10,12-14,16-17,20H,8,11,15,19H2,1H3/b16-14+,23-17-.
What are the key properties of (Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile?
(Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile has a molecular weight of 472.37 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile is sourced from PubChem (CID 10050481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).