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

C26H21N3O6 — CID 2969309

IUPAC4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H21N3O6/c30-25(19-7-10-22(23(16-19)29(32)33)28-11-13-34-14-12-28)27-20-8-5-17(6-9-20)21-15-18-3-1-2-4-24(18)35-26(21)31/h1-10,15-16H,11-14H2,(H,27,30)
InChIKeyZJBCKWJWKMGUMM-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.46
Rot. Bonds5

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

4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide (PubChem CID 2969309) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
PubChem CID2969309
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Name4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H21N3O6/c30-25(19-7-10-22(23(16-19)29(32)33)28-11-13-34-14-12-28)27-20-8-5-17(6-9-20)21-15-18-3-1-2-4-24(18)35-26(21)31/h1-10,15-16H,11-14H2,(H,27,30)
InChIKeyZJBCKWJWKMGUMM-UHFFFAOYSA-N
XLogP4.46
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 23992064
N-(3-chloro-4-morpholin-4-ylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 1253836
3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 17115765
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110417
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17091440
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43913813
3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one
CID 2959712
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
The IUPAC name of 4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide (CID 2969309) is 4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide.
What is the SMILES notation for 4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
The canonical SMILES for 4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide is O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
The InChIKey is ZJBCKWJWKMGUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6/c30-25(19-7-10-22(23(16-19)29(32)33)28-11-13-34-14-12-28)27-20-8-5-17(6-9-20)21-15-18-3-1-2-4-24(18)35-26(21)31/h1-10,15-16H,11-14H2,(H,27,30).
What are the key properties of 4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide?
4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide has a molecular weight of 471.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide is sourced from PubChem (CID 2969309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).