1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate

C23H24N2O7 — CID 155522787

IUPAC1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1C(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C23H24N2O7/c1-2-31-20(26)18-8-4-5-9-19(18)21(27)32-23(14-6-3-7-15-23)22(28)24-16-10-12-17(13-11-16)25(29)30/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,24,28)
InChIKeyBTIBBTHKQXHYOC-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.27
Rot. Bonds7

About 1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate

1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate (PubChem CID 155522787) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate
PubChem CID155522787
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1C(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C23H24N2O7/c1-2-31-20(26)18-8-4-5-9-19(18)21(27)32-23(14-6-3-7-15-23)22(28)24-16-10-12-17(13-11-16)25(29)30/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,24,28)
InChIKeyBTIBBTHKQXHYOC-UHFFFAOYSA-N
XLogP4.27
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2435017
2-(3-Nitrophenyl)-2-oxoethyl 4-{[4-(acetylamino)phenyl]amino}-4-oxobutanoate
CID 2883150
2-Benzoylamino-benzoic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester
CID 1117053
3-Nitrobenzyl 3-(propionylamino)benzoate
CID 891541
[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2335921
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2426931
[2-(4-Carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2437983
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
[2-(2-Bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate
CID 3548272
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4234768
Ethyl 3-{[3-(3-nitrophenyl)acryloyl]amino}benzoate
CID 5394298
[2-Oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 24687295

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate (CID 155522787) is 1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate is CCOC(=O)c1ccccc1C(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1.
What is the InChIKey of 1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate?
The InChIKey is BTIBBTHKQXHYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-2-31-20(26)18-8-4-5-9-19(18)21(27)32-23(14-6-3-7-15-23)22(28)24-16-10-12-17(13-11-16)25(29)30/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,24,28).
What are the key properties of 1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate?
1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate has a molecular weight of 440.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 155522787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).