methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate

C28H25F2IN2O3 — CID 71073856

IUPACmethyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(Oc2nc3c(F)c(I)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H25F2IN2O3/c1-35-27(34)20-8-5-9-21(14-20)36-28-32-26-23(15-22(29)25(31)24(26)30)33(28)16-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-4,6-7,10-13,15,20-21H,5,8-9,14,16H2,1H3
InChIKeyLLOPEINCNFCZTD-UHFFFAOYSA-N
MW602.42 g/mol
LogP6.74
Rot. Bonds6

About methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate

methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 71073856) has the molecular formula C28H25F2IN2O3 and a molecular weight of 602.42 g/mol. Its IUPAC name is methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate
PubChem CID71073856
Molecular FormulaC28H25F2IN2O3
Molecular Weight602.42 g/mol
Exact Mass602.09
IUPAC Namemethyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(Oc2nc3c(F)c(I)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H25F2IN2O3/c1-35-27(34)20-8-5-9-21(14-20)36-28-32-26-23(15-22(29)25(31)24(26)30)33(28)16-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-4,6-7,10-13,15,20-21H,5,8-9,14,16H2,1H3
InChIKeyLLOPEINCNFCZTD-UHFFFAOYSA-N
XLogP6.74
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.42
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate (CID 71073856) is methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate is COC(=O)C1CCCC(Oc2nc3c(F)c(I)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
The InChIKey is LLOPEINCNFCZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2IN2O3/c1-35-27(34)20-8-5-9-21(14-20)36-28-32-26-23(15-22(29)25(31)24(26)30)33(28)16-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-4,6-7,10-13,15,20-21H,5,8-9,14,16H2,1H3.
What are the key properties of methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate?
methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 602.42 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 71073856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).