benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate

C22H17NO6 — CID 22626256

IUPACbenzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate
SMILESCOC(=O)c1ccccc1-c1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H17NO6/c1-28-21(24)19-10-6-5-9-17(19)18-12-11-16(23(26)27)13-20(18)22(25)29-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyIFRDKUPZIKEPNI-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.41
Rot. Bonds6

About benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate

benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate (PubChem CID 22626256) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate.

Molecular Properties

Compound Namebenzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate
PubChem CID22626256
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Namebenzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate
SMILESCOC(=O)c1ccccc1-c1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H17NO6/c1-28-21(24)19-10-6-5-9-17(19)18-12-11-16(23(26)27)13-20(18)22(25)29-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyIFRDKUPZIKEPNI-UHFFFAOYSA-N
XLogP4.41
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate?
The IUPAC name of benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate (CID 22626256) is benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate.
What is the SMILES notation for benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate?
The canonical SMILES for benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate is COC(=O)c1ccccc1-c1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate?
The InChIKey is IFRDKUPZIKEPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c1-28-21(24)19-10-6-5-9-17(19)18-12-11-16(23(26)27)13-20(18)22(25)29-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3.
What are the key properties of benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate?
benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate has a molecular weight of 391.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-methoxycarbonylphenyl)-5-nitrobenzoate is sourced from PubChem (CID 22626256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).