2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole

C25H23ClN2O — CID 17002028

IUPAC2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
SMILESC=CCc1ccccc1OCCCn1c(-c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C25H23ClN2O/c1-2-9-19-10-3-6-15-24(19)29-17-8-16-28-23-14-5-4-13-22(23)27-25(28)20-11-7-12-21(26)18-20/h2-7,10-15,18H,1,8-9,16-17H2
InChIKeyNTTCNBJSNBSMQN-UHFFFAOYSA-N
MW402.93 g/mol
LogP6.55
Rot. Bonds8

About 2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole

2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole (PubChem CID 17002028) has the molecular formula C25H23ClN2O and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
PubChem CID17002028
Molecular FormulaC25H23ClN2O
Molecular Weight402.93 g/mol
Exact Mass402.15
IUPAC Name2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
SMILESC=CCc1ccccc1OCCCn1c(-c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C25H23ClN2O/c1-2-9-19-10-3-6-15-24(19)29-17-8-16-28-23-14-5-4-13-22(23)27-25(28)20-11-7-12-21(26)18-20/h2-7,10-15,18H,1,8-9,16-17H2
InChIKeyNTTCNBJSNBSMQN-UHFFFAOYSA-N
XLogP6.55
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-1-[3-(2-methylphenoxy)propyl]benzimidazole
CID 17002021
2-(4-methoxyphenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 17001338
2-(2-chlorophenyl)-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole
CID 17002166
2-(2-fluorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 19243390
1-[4-(4-chlorophenoxy)butyl]-2-(3-chlorophenyl)benzimidazole
CID 17002067
2-[(4-phenylphenyl)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 16987427
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996797
3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-ol
CID 82149518
3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16978006
2-[(3-methylphenoxy)methyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole
CID 16997931
2-(furan-2-yl)-1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazole
CID 17000165
1-[2-(4-chlorophenoxy)ethyl]-2-(3-chlorophenyl)benzimidazole
CID 17002011

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole (CID 17002028) is 2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole is C=CCc1ccccc1OCCCn1c(-c2cccc(Cl)c2)nc2ccccc21.
What is the InChIKey of 2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
The InChIKey is NTTCNBJSNBSMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O/c1-2-9-19-10-3-6-15-24(19)29-17-8-16-28-23-14-5-4-13-22(23)27-25(28)20-11-7-12-21(26)18-20/h2-7,10-15,18H,1,8-9,16-17H2.
What are the key properties of 2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole has a molecular weight of 402.93 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 17002028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).