4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide

C25H20N2O6 — CID 1104024

IUPAC4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H20N2O6/c1-3-32-23-11-8-17(14-21(23)27(30)31)24(28)26-18-9-10-19(15(2)12-18)20-13-16-6-4-5-7-22(16)33-25(20)29/h4-14H,3H2,1-2H3,(H,26,28)
InChIKeyZUJYYVHLLWHAOK-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.33
Rot. Bonds6

About 4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide

4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide (PubChem CID 1104024) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide
PubChem CID1104024
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H20N2O6/c1-3-32-23-11-8-17(14-21(23)27(30)31)24(28)26-18-9-10-19(15(2)12-18)20-13-16-6-4-5-7-22(16)33-25(20)29/h4-14H,3H2,1-2H3,(H,26,28)
InChIKeyZUJYYVHLLWHAOK-UHFFFAOYSA-N
XLogP5.33
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methoxy-3-nitro-N-phenylbenzamide
CID 7331
4-(2-(3-Nitrobenzoylamino)phenoxy)phthalic acid
CID 657140
N-[4-(benzyloxy)phenyl]-3-nitro-4-methoxybenzamide
CID 1219371
N-[4-(aminocarbonyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 874576
4-Methoxy-3-nitrobenzoic acid (2-anilino-2-oxoethyl) ester
CID 2338070
N-(4-anilinophenyl)-4-methoxy-3-nitrobenzamide
CID 3256817
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1250240
4-[5-Methyl-2-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 9910878
4-[4-Methyl-2-(3-nitro-benzoylamino)-phenoxy]-phthalic acid
CID 9932721
4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615279
4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615282
4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615420

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide (CID 1104024) is 4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide?
The InChIKey is ZUJYYVHLLWHAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-3-32-23-11-8-17(14-21(23)27(30)31)24(28)26-18-9-10-19(15(2)12-18)20-13-16-6-4-5-7-22(16)33-25(20)29/h4-14H,3H2,1-2H3,(H,26,28).
What are the key properties of 4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide?
4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide has a molecular weight of 444.44 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1104024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).