[3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C40H35N5O5 — CID 11169807

IUPAC[3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1
InChIInChI=1S/C40H35N5O5/c1-4-10-37-42-38-26(2)21-30(39-41-34-15-7-8-16-35(34)43(39)3)23-36(38)44(37)24-27-17-19-29(20-18-27)32-13-5-6-14-33(32)40(46)50-31-12-9-11-28(22-31)25-49-45(47)48/h5-9,11-23H,4,10,24-25H2,1-3H3
InChIKeyPNUIMWPFIVJKGV-UHFFFAOYSA-N
MW665.75 g/mol
LogP8.49
Rot. Bonds11

About [3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

[3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 11169807) has the molecular formula C40H35N5O5 and a molecular weight of 665.75 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID11169807
Molecular FormulaC40H35N5O5
Molecular Weight665.75 g/mol
Exact Mass665.26
IUPAC Name[3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1
InChIInChI=1S/C40H35N5O5/c1-4-10-37-42-38-26(2)21-30(39-41-34-15-7-8-16-35(34)43(39)3)23-36(38)44(37)24-27-17-19-29(20-18-27)32-13-5-6-14-33(32)40(46)50-31-12-9-11-28(22-31)25-49-45(47)48/h5-9,11-23H,4,10,24-25H2,1-3H3
InChIKeyPNUIMWPFIVJKGV-UHFFFAOYSA-N
XLogP8.49
TPSA114.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 11169807) is [3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is PNUIMWPFIVJKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N5O5/c1-4-10-37-42-38-26(2)21-30(39-41-34-15-7-8-16-35(34)43(39)3)23-36(38)44(37)24-27-17-19-29(20-18-27)32-13-5-6-14-33(32)40(46)50-31-12-9-11-28(22-31)25-49-45(47)48/h5-9,11-23H,4,10,24-25H2,1-3H3.
What are the key properties of [3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
[3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 665.75 g/mol, XLogP of 8.49, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 11169807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).