3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide

C23H16N2O5 — CID 23992064

IUPAC3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H16N2O5/c1-14-12-17(8-11-20(14)25(28)29)22(26)24-18-9-6-15(7-10-18)19-13-16-4-2-3-5-21(16)30-23(19)27/h2-13H,1H3,(H,24,26)
InChIKeyPFTVKMCUPVIGIC-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.93
Rot. Bonds4

About 3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide

3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide (PubChem CID 23992064) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
PubChem CID23992064
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H16N2O5/c1-14-12-17(8-11-20(14)25(28)29)22(26)24-18-9-6-15(7-10-18)19-13-16-4-2-3-5-21(16)30-23(19)27/h2-13H,1H3,(H,24,26)
InChIKeyPFTVKMCUPVIGIC-UHFFFAOYSA-N
XLogP4.93
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 2969309
4-(2-oxochromen-3-yl)-N-(2,4,6-trimethylphenyl)benzamide
CID 3893067
3,4-dimethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 6486652
3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 1364333
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22776431
N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 17493309
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 9366048
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109812

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide (CID 23992064) is 3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide is Cc1cc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
The InChIKey is PFTVKMCUPVIGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-14-12-17(8-11-20(14)25(28)29)22(26)24-18-9-6-15(7-10-18)19-13-16-4-2-3-5-21(16)30-23(19)27/h2-13H,1H3,(H,24,26).
What are the key properties of 3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide has a molecular weight of 400.39 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide is sourced from PubChem (CID 23992064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).