3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde

C23H19F2N5O2 — CID 174338774

IUPAC3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde
SMILES[H]/N=C/C=C\C(C#Cc1ccc2nc(N(C)C)n(-c3c(C=O)cccc3OC(F)F)c2c1)=N/[H]
InChIInChI=1S/C23H19F2N5O2/c1-29(2)23-28-18-11-9-15(8-10-17(27)6-4-12-26)13-19(18)30(23)21-16(14-31)5-3-7-20(21)32-22(24)25/h3-7,9,11-14,22,26-27H,1-2H3/b6-4-,26-12+,27-17+
InChIKeyZGZGCJHJVMSLKZ-YQIKLLTASA-N
MW435.43 g/mol
LogP4.08
Rot. Bonds7

About 3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde

3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde (PubChem CID 174338774) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde
PubChem CID174338774
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde
SMILES[H]/N=C/C=C\C(C#Cc1ccc2nc(N(C)C)n(-c3c(C=O)cccc3OC(F)F)c2c1)=N/[H]
InChIInChI=1S/C23H19F2N5O2/c1-29(2)23-28-18-11-9-15(8-10-17(27)6-4-12-26)13-19(18)30(23)21-16(14-31)5-3-7-20(21)32-22(24)25/h3-7,9,11-14,22,26-27H,1-2H3/b6-4-,26-12+,27-17+
InChIKeyZGZGCJHJVMSLKZ-YQIKLLTASA-N
XLogP4.08
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805774
3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde
CID 171806128
tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate
CID 171805734
2-[6-[2-(3-aminocyclobutyl)ethynyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805800
3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde
CID 174338044
3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
CID 171806214
3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
CID 174338002
2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171643407
2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 175632293
3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane
CID 171806074
3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
CID 171805974
methyl 6-[3-(difluoromethoxy)-10-ethyl-9-methyl-8-oxo-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-16-yl]hex-5-ynoate
CID 171806271

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde?
The IUPAC name of 3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde (CID 174338774) is 3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde.
What is the SMILES notation for 3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde?
The canonical SMILES for 3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde is [H]/N=C/C=C\C(C#Cc1ccc2nc(N(C)C)n(-c3c(C=O)cccc3OC(F)F)c2c1)=N/[H].
What is the InChIKey of 3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde?
The InChIKey is ZGZGCJHJVMSLKZ-YQIKLLTASA-N. The full InChI is InChI=1S/C23H19F2N5O2/c1-29(2)23-28-18-11-9-15(8-10-17(27)6-4-12-26)13-19(18)30(23)21-16(14-31)5-3-7-20(21)32-22(24)25/h3-7,9,11-14,22,26-27H,1-2H3/b6-4-,26-12+,27-17+.
What are the key properties of 3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde?
3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde has a molecular weight of 435.43 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde is sourced from PubChem (CID 174338774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).