1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole

C33H31N3O6 — CID 5156750

IUPAC1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole
SMILESO=[N+]([O-])c1cccc2c1ncn2C1OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H31N3O6/c37-36(38)28-18-10-17-27-30(28)34-23-35(27)33-32(41-21-26-15-8-3-9-16-26)31(40-20-25-13-6-2-7-14-25)29(42-33)22-39-19-24-11-4-1-5-12-24/h1-18,23,29,31-33H,19-22H2
InChIKeySSHZDXIERZKXAQ-UHFFFAOYSA-N
MW565.63 g/mol
LogP6.23
Rot. Bonds12

About 1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole

1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole (PubChem CID 5156750) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole.

Molecular Properties

Compound Name1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole
PubChem CID5156750
Molecular FormulaC33H31N3O6
Molecular Weight565.63 g/mol
Exact Mass565.22
IUPAC Name1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole
SMILESO=[N+]([O-])c1cccc2c1ncn2C1OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H31N3O6/c37-36(38)28-18-10-17-27-30(28)34-23-35(27)33-32(41-21-26-15-8-3-9-16-26)31(40-20-25-13-6-2-7-14-25)29(42-33)22-39-19-24-11-4-1-5-12-24/h1-18,23,29,31-33H,19-22H2
InChIKeySSHZDXIERZKXAQ-UHFFFAOYSA-N
XLogP6.23
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine
CID 10579148
1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole
CID 10674757
9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine
CID 154710604
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde
CID 87396646
6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine
CID 54489761
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]imidazole
CID 11261834
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
(2R,3R,4R)-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran
CID 11228346

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole?
The IUPAC name of 1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole (CID 5156750) is 1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole.
What is the SMILES notation for 1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole?
The canonical SMILES for 1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole is O=[N+]([O-])c1cccc2c1ncn2C1OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole?
The InChIKey is SSHZDXIERZKXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6/c37-36(38)28-18-10-17-27-30(28)34-23-35(27)33-32(41-21-26-15-8-3-9-16-26)31(40-20-25-13-6-2-7-14-25)29(42-33)22-39-19-24-11-4-1-5-12-24/h1-18,23,29,31-33H,19-22H2.
What are the key properties of 1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole?
1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole has a molecular weight of 565.63 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole is sourced from PubChem (CID 5156750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).