ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate

C20H20ClN3O7 — CID 55878140

IUPACethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(C(=O)NCCOC)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O7/c1-3-31-20(27)13-8-12(9-15(10-13)24(28)29)18(25)23-14-4-5-16(17(21)11-14)19(26)22-6-7-30-2/h4-5,8-11H,3,6-7H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyMREFCRILHGDUBM-UHFFFAOYSA-N
MW449.85 g/mol
LogP3.05
Rot. Bonds9

About ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 55878140) has the molecular formula C20H20ClN3O7 and a molecular weight of 449.85 g/mol. Its IUPAC name is ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate
PubChem CID55878140
Molecular FormulaC20H20ClN3O7
Molecular Weight449.85 g/mol
Exact Mass449.10
IUPAC Nameethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(C(=O)NCCOC)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O7/c1-3-31-20(27)13-8-12(9-15(10-13)24(28)29)18(25)23-14-4-5-16(17(21)11-14)19(26)22-6-7-30-2/h4-5,8-11H,3,6-7H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyMREFCRILHGDUBM-UHFFFAOYSA-N
XLogP3.05
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
CID 46809534
ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate
CID 9022612
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 18290874

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate (CID 55878140) is ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccc(C(=O)NCCOC)c(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is MREFCRILHGDUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O7/c1-3-31-20(27)13-8-12(9-15(10-13)24(28)29)18(25)23-14-4-5-16(17(21)11-14)19(26)22-6-7-30-2/h4-5,8-11H,3,6-7H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 449.85 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 55878140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).