methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate

C30H30N2O3 — CID 166067478

IUPACmethyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(CCO)nc3c(-c4ccc(C5=CCCCC5)cc4)cccc32)cc1
InChIInChI=1S/C30H30N2O3/c1-35-30(34)25-12-10-21(11-13-25)20-32-27-9-5-8-26(29(27)31-28(32)18-19-33)24-16-14-23(15-17-24)22-6-3-2-4-7-22/h5-6,8-17,33H,2-4,7,18-20H2,1H3
InChIKeyOROHXQRXVWHPFY-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.03
Rot. Bonds7

About methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate

methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate (PubChem CID 166067478) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate
PubChem CID166067478
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Namemethyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(CCO)nc3c(-c4ccc(C5=CCCCC5)cc4)cccc32)cc1
InChIInChI=1S/C30H30N2O3/c1-35-30(34)25-12-10-21(11-13-25)20-32-27-9-5-8-26(29(27)31-28(32)18-19-33)24-16-14-23(15-17-24)22-6-3-2-4-7-22/h5-6,8-17,33H,2-4,7,18-20H2,1H3
InChIKeyOROHXQRXVWHPFY-UHFFFAOYSA-N
XLogP6.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate (CID 166067478) is methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(CCO)nc3c(-c4ccc(C5=CCCCC5)cc4)cccc32)cc1.
What is the InChIKey of methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate?
The InChIKey is OROHXQRXVWHPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-35-30(34)25-12-10-21(11-13-25)20-32-27-9-5-8-26(29(27)31-28(32)18-19-33)24-16-14-23(15-17-24)22-6-3-2-4-7-22/h5-6,8-17,33H,2-4,7,18-20H2,1H3.
What are the key properties of methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate?
methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate has a molecular weight of 466.58 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 166067478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).