(Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile

C21H17BrN2O — CID 50857608

IUPAC(Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2cc(/C=C(\C#N)c3ccc(Br)cc3)cc2C)cc1
InChIInChI=1S/C21H17BrN2O/c1-15-11-16(12-18(13-23)17-3-5-19(22)6-4-17)14-24(15)20-7-9-21(25-2)10-8-20/h3-12,14H,1-2H3/b18-12+
InChIKeyWFSLMIVNCRTKJO-LDADJPATSA-N
MW393.28 g/mol
LogP5.62
Rot. Bonds4

About (Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile

(Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 50857608) has the molecular formula C21H17BrN2O and a molecular weight of 393.28 g/mol. Its IUPAC name is (Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
PubChem CID50857608
Molecular FormulaC21H17BrN2O
Molecular Weight393.28 g/mol
Exact Mass392.05
IUPAC Name(Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2cc(/C=C(\C#N)c3ccc(Br)cc3)cc2C)cc1
InChIInChI=1S/C21H17BrN2O/c1-15-11-16(12-18(13-23)17-3-5-19(22)6-4-17)14-24(15)20-7-9-21(25-2)10-8-20/h3-12,14H,1-2H3/b18-12+
InChIKeyWFSLMIVNCRTKJO-LDADJPATSA-N
XLogP5.62
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.62
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-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
CID 50858026
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 50858081
N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine
CID 50857877
(Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50855351
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
(E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide
CID 50858106
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile (CID 50857608) is (Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile is COc1ccc(-n2cc(/C=C(\C#N)c3ccc(Br)cc3)cc2C)cc1.
What is the InChIKey of (Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile?
The InChIKey is WFSLMIVNCRTKJO-LDADJPATSA-N. The full InChI is InChI=1S/C21H17BrN2O/c1-15-11-16(12-18(13-23)17-3-5-19(22)6-4-17)14-24(15)20-7-9-21(25-2)10-8-20/h3-12,14H,1-2H3/b18-12+.
What are the key properties of (Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile?
(Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 393.28 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 50857608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).