1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C25H26ClFN2O2 — CID 58324212

IUPAC1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESC=CCCn1cnc2c(F)c(Cc3ccc(Cl)cc3C)c(C(=O)COCC3CC3)cc21
InChIInChI=1S/C25H26ClFN2O2/c1-3-4-9-29-15-28-25-22(29)12-20(23(30)14-31-13-17-5-6-17)21(24(25)27)11-18-7-8-19(26)10-16(18)2/h3,7-8,10,12,15,17H,1,4-6,9,11,13-14H2,2H3
InChIKeyAFZOQPVCIILSCQ-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.91
Rot. Bonds10

About 1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324212) has the molecular formula C25H26ClFN2O2 and a molecular weight of 440.95 g/mol. Its IUPAC name is 1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324212
Molecular FormulaC25H26ClFN2O2
Molecular Weight440.95 g/mol
Exact Mass440.17
IUPAC Name1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESC=CCCn1cnc2c(F)c(Cc3ccc(Cl)cc3C)c(C(=O)COCC3CC3)cc21
InChIInChI=1S/C25H26ClFN2O2/c1-3-4-9-29-15-28-25-22(29)12-20(23(30)14-31-13-17-5-6-17)21(24(25)27)11-18-7-8-19(26)10-16(18)2/h3,7-8,10,12,15,17H,1,4-6,9,11,13-14H2,2H3
InChIKeyAFZOQPVCIILSCQ-UHFFFAOYSA-N
XLogP5.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324212) is 1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is C=CCCn1cnc2c(F)c(Cc3ccc(Cl)cc3C)c(C(=O)COCC3CC3)cc21.
What is the InChIKey of 1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is AFZOQPVCIILSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O2/c1-3-4-9-29-15-28-25-22(29)12-20(23(30)14-31-13-17-5-6-17)21(24(25)27)11-18-7-8-19(26)10-16(18)2/h3,7-8,10,12,15,17H,1,4-6,9,11,13-14H2,2H3.
What are the key properties of 1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 440.95 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-but-3-enyl-6-[(4-chloro-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).