(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile

C27H21FN2 — CID 126393904

IUPAC(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2cccc(F)c2)c(C)n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H21FN2/c1-19-15-24(16-25(18-29)23-9-6-10-26(28)17-23)20(2)30(19)27-13-11-22(12-14-27)21-7-4-3-5-8-21/h3-17H,1-2H3/b25-16+
InChIKeyAVWCOUGTFZUVOB-PCLIKHOPSA-N
MW392.48 g/mol
LogP6.96
Rot. Bonds4

About (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile

(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126393904) has the molecular formula C27H21FN2 and a molecular weight of 392.48 g/mol. Its IUPAC name is (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126393904
Molecular FormulaC27H21FN2
Molecular Weight392.48 g/mol
Exact Mass392.17
IUPAC Name(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2cccc(F)c2)c(C)n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H21FN2/c1-19-15-24(16-25(18-29)23-9-6-10-26(28)17-23)20(2)30(19)27-13-11-22(12-14-27)21-7-4-3-5-8-21/h3-17H,1-2H3/b25-16+
InChIKeyAVWCOUGTFZUVOB-PCLIKHOPSA-N
XLogP6.96
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 56.96
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

(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 1252409
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6051417
(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 921356
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3532033

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile (CID 126393904) is (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2cccc(F)c2)c(C)n1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is AVWCOUGTFZUVOB-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H21FN2/c1-19-15-24(16-25(18-29)23-9-6-10-26(28)17-23)20(2)30(19)27-13-11-22(12-14-27)21-7-4-3-5-8-21/h3-17H,1-2H3/b25-16+.
What are the key properties of (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 392.48 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126393904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).