N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide

C24H18N2O3 — CID 1378971

IUPACN-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide
SMILESCc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H18N2O3/c1-17-9-12-21(13-10-17)25(22-14-11-18-5-2-3-6-19(18)15-22)24(27)20-7-4-8-23(16-20)26(28)29/h2-16H,1H3
InChIKeyKNNSMKQNTHTZDB-UHFFFAOYSA-N
MW382.42 g/mol
LogP6.03
Rot. Bonds4

About N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide

N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide (PubChem CID 1378971) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide
PubChem CID1378971
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC NameN-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide
SMILESCc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H18N2O3/c1-17-9-12-21(13-10-17)25(22-14-11-18-5-2-3-6-19(18)15-22)24(27)20-7-4-8-23(16-20)26(28)29/h2-16H,1H3
InChIKeyKNNSMKQNTHTZDB-UHFFFAOYSA-N
XLogP6.03
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide?
The IUPAC name of N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide (CID 1378971) is N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide.
What is the SMILES notation for N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide?
The canonical SMILES for N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide is Cc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide?
The InChIKey is KNNSMKQNTHTZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-17-9-12-21(13-10-17)25(22-14-11-18-5-2-3-6-19(18)15-22)24(27)20-7-4-8-23(16-20)26(28)29/h2-16H,1H3.
What are the key properties of N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide?
N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide has a molecular weight of 382.42 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-naphthalen-2-yl-3-nitrobenzamide is sourced from PubChem (CID 1378971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).