1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid

C30H33ClN2O5Si — CID 67397282

IUPAC1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(OC2(C(=O)O)CCC2)nc2cc(-c3ccc(-c4ccccc4O)cc3)c(Cl)cc21
InChIInChI=1S/C30H33ClN2O5Si/c1-39(2,3)16-15-37-19-33-26-18-24(31)23(17-25(26)32-29(33)38-30(28(35)36)13-6-14-30)21-11-9-20(10-12-21)22-7-4-5-8-27(22)34/h4-5,7-12,17-18,34H,6,13-16,19H2,1-3H3,(H,35,36)
InChIKeyQGWUHMXATKKUPL-UHFFFAOYSA-N
MW565.14 g/mol
LogP7.43
Rot. Bonds10

About 1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid

1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 67397282) has the molecular formula C30H33ClN2O5Si and a molecular weight of 565.14 g/mol. Its IUPAC name is 1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid
PubChem CID67397282
Molecular FormulaC30H33ClN2O5Si
Molecular Weight565.14 g/mol
Exact Mass564.18
IUPAC Name1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(OC2(C(=O)O)CCC2)nc2cc(-c3ccc(-c4ccccc4O)cc3)c(Cl)cc21
InChIInChI=1S/C30H33ClN2O5Si/c1-39(2,3)16-15-37-19-33-26-18-24(31)23(17-25(26)32-29(33)38-30(28(35)36)13-6-14-30)21-11-9-20(10-12-21)22-7-4-5-8-27(22)34/h4-5,7-12,17-18,34H,6,13-16,19H2,1-3H3,(H,35,36)
InChIKeyQGWUHMXATKKUPL-UHFFFAOYSA-N
XLogP7.43
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.14
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[2,6-dichloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]phenyl]cyclopropyl]methyl acetate
CID 90419437
methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
CID 68573088
2-[[2,6-dichloro-5-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]pyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 131745144
2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid
CID 67338630
6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-amine
CID 90041803
(3R,3aR,6R,6aR)-6-[6-chloro-5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90042236
methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
CID 68659495
2-[(2-chloro-6-methylpyrrolo[3,2-d]pyrimidin-5-yl)methoxy]ethyl-trimethylsilane
CID 164881290
tert-butyl 4-[5-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate
CID 153454008
[5-[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2-methylphenyl]-ethoxyphosphinic acid
CID 154224342
2-[[6-chloro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 157374933
2-[(4-chloro-2-phenylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 58368344

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid (CID 67397282) is 1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid is C[Si](C)(C)CCOCn1c(OC2(C(=O)O)CCC2)nc2cc(-c3ccc(-c4ccccc4O)cc3)c(Cl)cc21.
What is the InChIKey of 1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid?
The InChIKey is QGWUHMXATKKUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O5Si/c1-39(2,3)16-15-37-19-33-26-18-24(31)23(17-25(26)32-29(33)38-30(28(35)36)13-6-14-30)21-11-9-20(10-12-21)22-7-4-5-8-27(22)34/h4-5,7-12,17-18,34H,6,13-16,19H2,1-3H3,(H,35,36).
What are the key properties of 1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid?
1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid has a molecular weight of 565.14 g/mol, XLogP of 7.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 67397282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).