(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile

C23H14FN — CID 126395674

IUPAC(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1c2ccccc2cc2ccccc12)c1cccc(F)c1
InChIInChI=1S/C23H14FN/c24-20-9-5-8-16(13-20)19(15-25)14-23-21-10-3-1-6-17(21)12-18-7-2-4-11-22(18)23/h1-14H/b19-14-
InChIKeyHKTLOKFYHCIOOI-RGEXLXHISA-N
MW323.37 g/mol
LogP6.20
Rot. Bonds2

About (E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126395674) has the molecular formula C23H14FN and a molecular weight of 323.37 g/mol. Its IUPAC name is (E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126395674
Molecular FormulaC23H14FN
Molecular Weight323.37 g/mol
Exact Mass323.11
IUPAC Name(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1c2ccccc2cc2ccccc12)c1cccc(F)c1
InChIInChI=1S/C23H14FN/c24-20-9-5-8-16(13-20)19(15-25)14-23-21-10-3-1-6-17(21)12-18-7-2-4-11-22(18)23/h1-14H/b19-14-
InChIKeyHKTLOKFYHCIOOI-RGEXLXHISA-N
XLogP6.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.37
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile 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

(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398125
(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 126393626
(E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396686
(E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396480
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 54553871
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2971977
(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 1250195
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398869
(E)-3-naphthalen-1-yl-2-phenylprop-2-enenitrile
CID 7372758

Frequently Asked Questions

What is the IUPAC name of (E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile (CID 126395674) is (E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile is N#C/C(=C/c1c2ccccc2cc2ccccc12)c1cccc(F)c1.
What is the InChIKey of (E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is HKTLOKFYHCIOOI-RGEXLXHISA-N. The full InChI is InChI=1S/C23H14FN/c24-20-9-5-8-16(13-20)19(15-25)14-23-21-10-3-1-6-17(21)12-18-7-2-4-11-22(18)23/h1-14H/b19-14-.
What are the key properties of (E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 323.37 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126395674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).