5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole

C54H53FN4O2 — CID 162205453

IUPAC5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole
SMILESC=C(C)c1ccc(/C=C\c2ccc3c(c2)ncn3-c2ccc(OC(C)C)cc2)cc1.CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)F)cc4)ccc32)cc1
InChIInChI=1S/C27H27FN2O.C27H26N2O/c1-19(2)31-24-14-12-23(13-15-24)30-18-29-25-17-21(9-16-26(25)30)6-5-20-7-10-22(11-8-20)27(3,4)28;1-19(2)23-10-7-21(8-11-23)5-6-22-9-16-27-26(17-22)28-18-29(27)24-12-14-25(15-13-24)30-20(3)4/h5-19H,1-4H3;5-18,20H,1H2,2-4H3/b2*6-5-
InChIKeyZSDATRJCIYGDOB-NHEMYYLISA-N
MW809.04 g/mol
LogP14.20
Rot. Bonds12

About 5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole

5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole (PubChem CID 162205453) has the molecular formula C54H53FN4O2 and a molecular weight of 809.04 g/mol. Its IUPAC name is 5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole.

Molecular Properties

Compound Name5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole
PubChem CID162205453
Molecular FormulaC54H53FN4O2
Molecular Weight809.04 g/mol
Exact Mass808.42
IUPAC Name5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole
SMILESC=C(C)c1ccc(/C=C\c2ccc3c(c2)ncn3-c2ccc(OC(C)C)cc2)cc1.CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)F)cc4)ccc32)cc1
InChIInChI=1S/C27H27FN2O.C27H26N2O/c1-19(2)31-24-14-12-23(13-15-24)30-18-29-25-17-21(9-16-26(25)30)6-5-20-7-10-22(11-8-20)27(3,4)28;1-19(2)23-10-7-21(8-11-23)5-6-22-9-16-27-26(17-22)28-18-29(27)24-12-14-25(15-13-24)30-20(3)4/h5-19H,1-4H3;5-18,20H,1H2,2-4H3/b2*6-5-
InChIKeyZSDATRJCIYGDOB-NHEMYYLISA-N
XLogP14.20
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.04
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole with MolForge

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Related Compounds

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1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole?
The IUPAC name of 5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole (CID 162205453) is 5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole.
What is the SMILES notation for 5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole?
The canonical SMILES for 5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole is C=C(C)c1ccc(/C=C\c2ccc3c(c2)ncn3-c2ccc(OC(C)C)cc2)cc1.CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)F)cc4)ccc32)cc1.
What is the InChIKey of 5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole?
The InChIKey is ZSDATRJCIYGDOB-NHEMYYLISA-N. The full InChI is InChI=1S/C27H27FN2O.C27H26N2O/c1-19(2)31-24-14-12-23(13-15-24)30-18-29-25-17-21(9-16-26(25)30)6-5-20-7-10-22(11-8-20)27(3,4)28;1-19(2)23-10-7-21(8-11-23)5-6-22-9-16-27-26(17-22)28-18-29(27)24-12-14-25(15-13-24)30-20(3)4/h5-19H,1-4H3;5-18,20H,1H2,2-4H3/b2*6-5-.
What are the key properties of 5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole?
5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole has a molecular weight of 809.04 g/mol, XLogP of 14.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole is sourced from PubChem (CID 162205453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).