4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate

C39H37F2N3O12 — CID 158445872

IUPAC4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate
SMILESCC1CCC(C(=O)N(c2cc3oc4ccccc4c3cc2C(=O)O)C(C)C)CC1.COC(=O)c1ccc(F)cc1[N+](=O)[O-].O=C(O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27NO4.C8H6FNO4.C7H4FNO4/c1-14(2)25(23(26)16-10-8-15(3)9-11-16)20-13-22-18(12-19(20)24(27)28)17-6-4-5-7-21(17)29-22;1-14-8(11)6-3-2-5(9)4-7(6)10(12)13;8-4-1-2-5(7(10)11)6(3-4)9(12)13/h4-7,12-16H,8-11H2,1-3H3,(H,27,28);2-4H,1H3;1-3H,(H,10,11)
InChIKeyHDJQXYLYTSMVAK-UHFFFAOYSA-N
MW777.73 g/mol
LogP8.80
Rot. Bonds8

About 4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate

4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate (PubChem CID 158445872) has the molecular formula C39H37F2N3O12 and a molecular weight of 777.73 g/mol. Its IUPAC name is 4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Name4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate
PubChem CID158445872
Molecular FormulaC39H37F2N3O12
Molecular Weight777.73 g/mol
Exact Mass777.23
IUPAC Name4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate
SMILESCC1CCC(C(=O)N(c2cc3oc4ccccc4c3cc2C(=O)O)C(C)C)CC1.COC(=O)c1ccc(F)cc1[N+](=O)[O-].O=C(O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27NO4.C8H6FNO4.C7H4FNO4/c1-14(2)25(23(26)16-10-8-15(3)9-11-16)20-13-22-18(12-19(20)24(27)28)17-6-4-5-7-21(17)29-22;1-14-8(11)6-3-2-5(9)4-7(6)10(12)13;8-4-1-2-5(7(10)11)6(3-4)9(12)13/h4-7,12-16H,8-11H2,1-3H3,(H,27,28);2-4H,1H3;1-3H,(H,10,11)
InChIKeyHDJQXYLYTSMVAK-UHFFFAOYSA-N
XLogP8.80
TPSA220.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.73
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid
CID 67473494
methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate
CID 87413472
methyl 4-fluoro-5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 59569067
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid
CID 72725125
ethane;methyl 5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 143518887
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid
CID 67473498
8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid
CID 67473472
2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
CID 122067083
methyl 2-(5-fluoro-2-nitrophenyl)sulfanylbenzoate
CID 174909125
4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-2-nitrobenzoic acid;methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-2-nitrobenzoate
CID 157141234
methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate
CID 135025171
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate?
The IUPAC name of 4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate (CID 158445872) is 4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate.
What is the SMILES notation for 4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate?
The canonical SMILES for 4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate is CC1CCC(C(=O)N(c2cc3oc4ccccc4c3cc2C(=O)O)C(C)C)CC1.COC(=O)c1ccc(F)cc1[N+](=O)[O-].O=C(O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate?
The InChIKey is HDJQXYLYTSMVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4.C8H6FNO4.C7H4FNO4/c1-14(2)25(23(26)16-10-8-15(3)9-11-16)20-13-22-18(12-19(20)24(27)28)17-6-4-5-7-21(17)29-22;1-14-8(11)6-3-2-5(9)4-7(6)10(12)13;8-4-1-2-5(7(10)11)6(3-4)9(12)13/h4-7,12-16H,8-11H2,1-3H3,(H,27,28);2-4H,1H3;1-3H,(H,10,11).
What are the key properties of 4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate?
4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate has a molecular weight of 777.73 g/mol, XLogP of 8.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate is sourced from PubChem (CID 158445872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).