7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid

C19H16N2O7 — CID 152612958

IUPAC7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid
SMILESCON=C(C)c1oc2c(OC)ccc(C(=O)O)c2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O7/c1-10(20-27-3)17-15(11-4-6-12(7-5-11)21(24)25)16-13(19(22)23)8-9-14(26-2)18(16)28-17/h4-9H,1-3H3,(H,22,23)
InChIKeyYZXKAHKWUMHLAA-UHFFFAOYSA-N
MW384.34 g/mol
LogP4.09
Rot. Bonds6

About 7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid

7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid (PubChem CID 152612958) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is 7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid
PubChem CID152612958
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid
SMILESCON=C(C)c1oc2c(OC)ccc(C(=O)O)c2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O7/c1-10(20-27-3)17-15(11-4-6-12(7-5-11)21(24)25)16-13(19(22)23)8-9-14(26-2)18(16)28-17/h4-9H,1-3H3,(H,22,23)
InChIKeyYZXKAHKWUMHLAA-UHFFFAOYSA-N
XLogP4.09
TPSA124.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid
CID 175092673
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone
CID 102410419
2-methoxy-4-nitrobenzoate
CID 6995516
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate
CID 53253836
2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid
CID 44721649
N-benzyl-4-methoxy-8-nitrodibenzofuran-1-carboxamide
CID 21105721
5-(2-methoxy-4-nitrophenyl)furan-2-carboxylic acid
CID 960532
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
4-methoxy-3-nitrophthalic acid
CID 22663212

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid?
The IUPAC name of 7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid (CID 152612958) is 7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid is CON=C(C)c1oc2c(OC)ccc(C(=O)O)c2c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid?
The InChIKey is YZXKAHKWUMHLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7/c1-10(20-27-3)17-15(11-4-6-12(7-5-11)21(24)25)16-13(19(22)23)8-9-14(26-2)18(16)28-17/h4-9H,1-3H3,(H,22,23).
What are the key properties of 7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid?
7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid has a molecular weight of 384.34 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 152612958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).