4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide

C21H18N2O5 — CID 1219371

IUPAC4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O5/c1-27-20-12-7-16(13-19(20)23(25)26)21(24)22-17-8-10-18(11-9-17)28-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,24)
InChIKeyCEDJNFUPYKHTQW-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.43
Rot. Bonds7

About 4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide

4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide (PubChem CID 1219371) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide
PubChem CID1219371
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O5/c1-27-20-12-7-16(13-19(20)23(25)26)21(24)22-17-8-10-18(11-9-17)28-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,24)
InChIKeyCEDJNFUPYKHTQW-UHFFFAOYSA-N
XLogP4.43
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide (CID 1219371) is 4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide is COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide?
The InChIKey is CEDJNFUPYKHTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-27-20-12-7-16(13-19(20)23(25)26)21(24)22-17-8-10-18(11-9-17)28-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,24).
What are the key properties of 4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide?
4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide has a molecular weight of 378.38 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide is sourced from PubChem (CID 1219371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).