(4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate

C25H20F2N2O2 — CID 3124414

IUPAC(4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate
SMILESCC(C)n1c(C=C(C(=O)Oc2ccc(F)cc2)c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C25H20F2N2O2/c1-16(2)29-23-6-4-3-5-22(23)28-24(29)15-21(17-7-9-18(26)10-8-17)25(30)31-20-13-11-19(27)12-14-20/h3-16H,1-2H3
InChIKeyNCPNHIIGUKAKEA-UHFFFAOYSA-N
MW418.44 g/mol
LogP6.04
Rot. Bonds5

About (4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate

(4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate (PubChem CID 3124414) has the molecular formula C25H20F2N2O2 and a molecular weight of 418.44 g/mol. Its IUPAC name is (4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate
PubChem CID3124414
Molecular FormulaC25H20F2N2O2
Molecular Weight418.44 g/mol
Exact Mass418.15
IUPAC Name(4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate
SMILESCC(C)n1c(C=C(C(=O)Oc2ccc(F)cc2)c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C25H20F2N2O2/c1-16(2)29-23-6-4-3-5-22(23)28-24(29)15-21(17-7-9-18(26)10-8-17)25(30)31-20-13-11-19(27)12-14-20/h3-16H,1-2H3
InChIKeyNCPNHIIGUKAKEA-UHFFFAOYSA-N
XLogP6.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate?
The IUPAC name of (4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate (CID 3124414) is (4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for (4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate?
The canonical SMILES for (4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate is CC(C)n1c(C=C(C(=O)Oc2ccc(F)cc2)c2ccc(F)cc2)nc2ccccc21.
What is the InChIKey of (4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate?
The InChIKey is NCPNHIIGUKAKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O2/c1-16(2)29-23-6-4-3-5-22(23)28-24(29)15-21(17-7-9-18(26)10-8-17)25(30)31-20-13-11-19(27)12-14-20/h3-16H,1-2H3.
What are the key properties of (4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate?
(4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate has a molecular weight of 418.44 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-(4-fluorophenyl)-3-(1-propan-2-ylbenzimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 3124414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).