(E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile

C25H18Cl2N2 — CID 124548514

IUPAC(E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2ccc3ccccc3c2)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H18Cl2N2/c1-16-12-21(17(2)29(16)24-9-5-8-23(26)25(24)27)14-22(15-28)20-11-10-18-6-3-4-7-19(18)13-20/h3-14H,1-2H3/b22-14-
InChIKeyINLGHOQTHITHON-HMAPJEAMSA-N
MW417.34 g/mol
LogP7.62
Rot. Bonds3

About (E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile

(E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile (PubChem CID 124548514) has the molecular formula C25H18Cl2N2 and a molecular weight of 417.34 g/mol. Its IUPAC name is (E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile
PubChem CID124548514
Molecular FormulaC25H18Cl2N2
Molecular Weight417.34 g/mol
Exact Mass416.08
IUPAC Name(E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2ccc3ccccc3c2)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H18Cl2N2/c1-16-12-21(17(2)29(16)24-9-5-8-23(26)25(24)27)14-22(15-28)20-11-10-18-6-3-4-7-19(18)13-20/h3-14H,1-2H3/b22-14-
InChIKeyINLGHOQTHITHON-HMAPJEAMSA-N
XLogP7.62
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(Z)-3-(2-methylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 118675612
2-(2-chlorophenyl)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4651006
2-(2-chlorophenyl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4283350
3-(2-methyl-4-piperidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 5095678
2-(2-chlorophenyl)-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 3933290
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 5030808
(Z)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 22778769
(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 6042169
2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3121509

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile (CID 124548514) is (E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile is Cc1cc(/C=C(/C#N)c2ccc3ccccc3c2)c(C)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of (E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile?
The InChIKey is INLGHOQTHITHON-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H18Cl2N2/c1-16-12-21(17(2)29(16)24-9-5-8-23(26)25(24)27)14-22(15-28)20-11-10-18-6-3-4-7-19(18)13-20/h3-14H,1-2H3/b22-14-.
What are the key properties of (E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile?
(E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile has a molecular weight of 417.34 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile is sourced from PubChem (CID 124548514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).