ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate

C26H23N3O8 — CID 3383146

IUPACethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C26H23N3O8/c1-3-36-25(32)19-9-5-7-11-21(19)27-23(30)16-13-17(15-18(14-16)29(34)35)24(31)28-22-12-8-6-10-20(22)26(33)37-4-2/h5-15H,3-4H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyWDGMJOFPAHNENO-UHFFFAOYSA-N
MW505.48 g/mol
LogP4.45
Rot. Bonds9

About ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate

ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate (PubChem CID 3383146) has the molecular formula C26H23N3O8 and a molecular weight of 505.48 g/mol. Its IUPAC name is ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
PubChem CID3383146
Molecular FormulaC26H23N3O8
Molecular Weight505.48 g/mol
Exact Mass505.15
IUPAC Nameethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C26H23N3O8/c1-3-36-25(32)19-9-5-7-11-21(19)27-23(30)16-13-17(15-18(14-16)29(34)35)24(31)28-22-12-8-6-10-20(22)26(33)37-4-2/h5-15H,3-4H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyWDGMJOFPAHNENO-UHFFFAOYSA-N
XLogP4.45
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
CID 18286678
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
N-[2-(ethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 4949361
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate
CID 16959263
ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
CID 127563201
ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate
CID 43068785
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate (CID 3383146) is ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OCC)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate?
The InChIKey is WDGMJOFPAHNENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O8/c1-3-36-25(32)19-9-5-7-11-21(19)27-23(30)16-13-17(15-18(14-16)29(34)35)24(31)28-22-12-8-6-10-20(22)26(33)37-4-2/h5-15H,3-4H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate?
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate has a molecular weight of 505.48 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate is sourced from PubChem (CID 3383146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).