3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile

C24H18N2O — CID 3604436

IUPAC3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESCOc1ccc(-n2cccc2C=C(C#N)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H18N2O/c1-27-24-12-10-22(11-13-24)26-14-4-7-23(26)16-21(17-25)20-9-8-18-5-2-3-6-19(18)15-20/h2-16H,1H3
InChIKeyPHFIGMSGTYVESB-UHFFFAOYSA-N
MW350.42 g/mol
LogP5.70
Rot. Bonds4

About 3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile

3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile (PubChem CID 3604436) has the molecular formula C24H18N2O and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile
PubChem CID3604436
Molecular FormulaC24H18N2O
Molecular Weight350.42 g/mol
Exact Mass350.14
IUPAC Name3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESCOc1ccc(-n2cccc2C=C(C#N)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H18N2O/c1-27-24-12-10-22(11-13-24)26-14-4-7-23(26)16-21(17-25)20-9-8-18-5-2-3-6-19(18)15-20/h2-16H,1H3
InChIKeyPHFIGMSGTYVESB-UHFFFAOYSA-N
XLogP5.70
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-naphthalen-2-yl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 124551275
(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 21375345
(Z)-2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 6311458
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 94842960
4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 21375479
(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375475
3-(4,5-dimethoxy-2-methylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 4282383
4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate
CID 7349233
(Z)-3-(2-methylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 118675612
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile
CID 6110751
(E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile
CID 50856552
3-(furan-3-yl)-2-naphthalen-2-ylprop-2-enenitrile
CID 3339582

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile?
The IUPAC name of 3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile (CID 3604436) is 3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile is COc1ccc(-n2cccc2C=C(C#N)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile?
The InChIKey is PHFIGMSGTYVESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O/c1-27-24-12-10-22(11-13-24)26-14-4-7-23(26)16-21(17-25)20-9-8-18-5-2-3-6-19(18)15-20/h2-16H,1H3.
What are the key properties of 3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile?
3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile has a molecular weight of 350.42 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile is sourced from PubChem (CID 3604436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).