N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide

C23H15N3O8 — CID 3814558

IUPACN-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C23H15N3O8/c1-33-21-11-14(24-22(27)17-9-7-15(25(29)30)12-19(17)26(31)32)6-8-16(21)18-10-13-4-2-3-5-20(13)34-23(18)28/h2-12H,1H3,(H,24,27)
InChIKeyONESCYJDURWNEY-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.54
Rot. Bonds6

About N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide

N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide (PubChem CID 3814558) has the molecular formula C23H15N3O8 and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide
PubChem CID3814558
Molecular FormulaC23H15N3O8
Molecular Weight461.39 g/mol
Exact Mass461.09
IUPAC NameN-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C23H15N3O8/c1-33-21-11-14(24-22(27)17-9-7-15(25(29)30)12-19(17)26(31)32)6-8-16(21)18-10-13-4-2-3-5-20(13)34-23(18)28/h2-12H,1H3,(H,24,27)
InChIKeyONESCYJDURWNEY-UHFFFAOYSA-N
XLogP4.54
TPSA154.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 2984352
2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide
CID 2229836
5-chloro-2-methoxy-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3889487
3,5-dimethoxy-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 1256387
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
2-methoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 1378119
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 3440474
N-[2-methoxy-4-[(2-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 3861071
N-[4-[(2-chloro-5-nitrobenzoyl)amino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 3823179
N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide
CID 87482746
5-(2,3-dichlorophenyl)-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]furan-2-carboxamide
CID 17117762
3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 23992064

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide?
The IUPAC name of N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide (CID 3814558) is N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide is COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1-c1cc2ccccc2oc1=O.
What is the InChIKey of N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide?
The InChIKey is ONESCYJDURWNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O8/c1-33-21-11-14(24-22(27)17-9-7-15(25(29)30)12-19(17)26(31)32)6-8-16(21)18-10-13-4-2-3-5-20(13)34-23(18)28/h2-12H,1H3,(H,24,27).
What are the key properties of N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide?
N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide has a molecular weight of 461.39 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide is sourced from PubChem (CID 3814558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).