2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile

C28H22FN3 — CID 139204547

IUPAC2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile
SMILESCCCCn1c2ccccc2c2cc(C(/C=C/c3ccc(F)cc3)=C(C#N)C#N)ccc21
InChIInChI=1S/C28H22FN3/c1-2-3-16-32-27-7-5-4-6-25(27)26-17-21(11-15-28(26)32)24(22(18-30)19-31)14-10-20-8-12-23(29)13-9-20/h4-15,17H,2-3,16H2,1H3/b14-10+
InChIKeyNPPYJXFTRQNHLS-GXDHUFHOSA-N
MW419.50 g/mol
LogP7.25
Rot. Bonds6

About 2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile

2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile (PubChem CID 139204547) has the molecular formula C28H22FN3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile
PubChem CID139204547
Molecular FormulaC28H22FN3
Molecular Weight419.50 g/mol
Exact Mass419.18
IUPAC Name2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile
SMILESCCCCn1c2ccccc2c2cc(C(/C=C/c3ccc(F)cc3)=C(C#N)C#N)ccc21
InChIInChI=1S/C28H22FN3/c1-2-3-16-32-27-7-5-4-6-25(27)26-17-21(11-15-28(26)32)24(22(18-30)19-31)14-10-20-8-12-23(29)13-9-20/h4-15,17H,2-3,16H2,1H3/b14-10+
InChIKeyNPPYJXFTRQNHLS-GXDHUFHOSA-N
XLogP7.25
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-enylidene]propanedinitrile
CID 102262296
(E)-3-(4-acetylphenyl)-1-(9-butylcarbazol-3-yl)prop-2-en-1-one
CID 102199280
3-(9-butylcarbazol-3-yl)prop-2-enenitrile
CID 174814508
2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
CID 102047016
1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
CID 19982347
(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
CID 171377802
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
9-butylcarbazol-3-ol
CID 140908966
(E)-N-(9-ethylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 17164828
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
2-(9-hexylcarbazole-3-carbonyl)benzoic acid
CID 135031219
(E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 102452821

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile (CID 139204547) is 2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile is CCCCn1c2ccccc2c2cc(C(/C=C/c3ccc(F)cc3)=C(C#N)C#N)ccc21.
What is the InChIKey of 2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is NPPYJXFTRQNHLS-GXDHUFHOSA-N. The full InChI is InChI=1S/C28H22FN3/c1-2-3-16-32-27-7-5-4-6-25(27)26-17-21(11-15-28(26)32)24(22(18-30)19-31)14-10-20-8-12-23(29)13-9-20/h4-15,17H,2-3,16H2,1H3/b14-10+.
What are the key properties of 2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile?
2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 419.50 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(9-butylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 139204547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).