[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate

C29H24N2O3 — CID 110494122

IUPAC[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H24N2O3/c1-33-24-15-11-21(12-16-24)19-28(32)34-25-17-13-23(14-18-25)29-30-26-9-5-6-10-27(26)31(29)20-22-7-3-2-4-8-22/h2-18H,19-20H2,1H3
InChIKeySHVKYTDOSINHLF-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.91
Rot. Bonds7

About [4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate

[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate (PubChem CID 110494122) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is [4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
PubChem CID110494122
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Name[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H24N2O3/c1-33-24-15-11-21(12-16-24)19-28(32)34-25-17-13-23(14-18-25)29-30-26-9-5-6-10-27(26)31(29)20-22-7-3-2-4-8-22/h2-18H,19-20H2,1H3
InChIKeySHVKYTDOSINHLF-UHFFFAOYSA-N
XLogP5.91
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate
CID 71507572
[4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate
CID 90644534
[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate
CID 110494131
1-benzyl-2-(4-methoxyphenyl)-6-methylbenzimidazole
CID 45104451
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate
CID 110494106
[4-(1-benzylbenzimidazol-2-yl)phenyl]methanol
CID 90040837
2-(3,5-dimethoxyphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 20930584
1-[(4-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)benzimidazole
CID 129161888
(2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid
CID 10697392
5-[2-(4-methoxyphenyl)benzimidazol-1-yl]pentanoic acid
CID 57458903
5-methoxy-1-[(4-methylphenyl)methyl]-2-(4-phenylphenyl)benzimidazole
CID 134083884
1-[(2,6-dichlorophenyl)methyl]-2-(4-methoxyphenyl)benzimidazole
CID 18879455

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate (CID 110494122) is [4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is SHVKYTDOSINHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3/c1-33-24-15-11-21(12-16-24)19-28(32)34-25-17-13-23(14-18-25)29-30-26-9-5-6-10-27(26)31(29)20-22-7-3-2-4-8-22/h2-18H,19-20H2,1H3.
What are the key properties of [4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate?
[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 448.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 110494122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).