2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole

C31H37FN2O — CID 177460870

IUPAC2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)c(F)c2)cc1
InChIInChI=1S/C31H37FN2O/c1-2-3-4-5-6-7-8-9-10-13-22-35-26-19-16-24(17-20-26)25-18-21-27(28(32)23-25)31-33-29-14-11-12-15-30(29)34-31/h11-12,14-21,23H,2-10,13,22H2,1H3,(H,33,34)
InChIKeyCRMWYVLFLOERST-UHFFFAOYSA-N
MW472.65 g/mol
LogP9.34
Rot. Bonds14

About 2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole

2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole (PubChem CID 177460870) has the molecular formula C31H37FN2O and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole
PubChem CID177460870
Molecular FormulaC31H37FN2O
Molecular Weight472.65 g/mol
Exact Mass472.29
IUPAC Name2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)c(F)c2)cc1
InChIInChI=1S/C31H37FN2O/c1-2-3-4-5-6-7-8-9-10-13-22-35-26-19-16-24(17-20-26)25-18-21-27(28(32)23-25)31-33-29-14-11-12-15-30(29)34-31/h11-12,14-21,23H,2-10,13,22H2,1H3,(H,33,34)
InChIKeyCRMWYVLFLOERST-UHFFFAOYSA-N
XLogP9.34
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
CID 56656183
2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
2-[2-butoxy-5-(4-methylphenyl)phenyl]-1H-benzimidazole
CID 168554882
2-(2-fluoro-4-methoxyphenyl)-1H-benzimidazole
CID 83402422
2-[4-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]phenyl]-1H-benzimidazole
CID 24900492
2-(2-methyl-4-propoxyphenyl)-1H-benzimidazole
CID 168553695
2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
CID 102447965
2-(4-hexoxy-3-methoxyphenyl)-1H-benzimidazole
CID 19224099
2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
CID 168553650
3-[4-(1H-benzimidazol-2-yl)phenoxy]-N,N-diethylpropan-1-amine
CID 19938404
2-[4-(2-methoxyethoxy)phenyl]-1H-benzimidazole
CID 168553496
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole (CID 177460870) is 2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole is CCCCCCCCCCCCOc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)c(F)c2)cc1.
What is the InChIKey of 2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole?
The InChIKey is CRMWYVLFLOERST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O/c1-2-3-4-5-6-7-8-9-10-13-22-35-26-19-16-24(17-20-26)25-18-21-27(28(32)23-25)31-33-29-14-11-12-15-30(29)34-31/h11-12,14-21,23H,2-10,13,22H2,1H3,(H,33,34).
What are the key properties of 2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole?
2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole has a molecular weight of 472.65 g/mol, XLogP of 9.34, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole is sourced from PubChem (CID 177460870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).