methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate

C29H22N4O7 — CID 12618654

IUPACmethyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H22N4O7/c1-40-29(37)20-12-4-8-16-24(20)32-27(35)18-10-2-6-14-22(18)30-26(34)19-11-3-7-15-23(19)31-28(36)21-13-5-9-17-25(21)33(38)39/h2-17H,1H3,(H,30,34)(H,31,36)(H,32,35)
InChIKeyAVNQONYNCCBXNT-UHFFFAOYSA-N
MW538.52 g/mol
LogP5.14
Rot. Bonds8

About methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate

methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate (PubChem CID 12618654) has the molecular formula C29H22N4O7 and a molecular weight of 538.52 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
PubChem CID12618654
Molecular FormulaC29H22N4O7
Molecular Weight538.52 g/mol
Exact Mass538.15
IUPAC Namemethyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H22N4O7/c1-40-29(37)20-12-4-8-16-24(20)32-27(35)18-10-2-6-14-22(18)30-26(34)19-11-3-7-15-23(19)31-28(36)21-13-5-9-17-25(21)33(38)39/h2-17H,1H3,(H,30,34)(H,31,36)(H,32,35)
InChIKeyAVNQONYNCCBXNT-UHFFFAOYSA-N
XLogP5.14
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.52
LogP ≤ 55.14
H-Bond Donors ≤ 53
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

N-tert-butyl-2-[(2-nitrobenzoyl)amino]benzamide
CID 4264327
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19341428
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975
methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate
CID 101355061
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
2-nitro-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150872
N-(2-methylsulfonylphenyl)-2-nitrobenzamide
CID 22245129
methyl 2-[(5-nitrofuran-2-carbonyl)amino]benzoate
CID 770812
N-[2-(ethylcarbamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 35361781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate (CID 12618654) is methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate?
The InChIKey is AVNQONYNCCBXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O7/c1-40-29(37)20-12-4-8-16-24(20)32-27(35)18-10-2-6-14-22(18)30-26(34)19-11-3-7-15-23(19)31-28(36)21-13-5-9-17-25(21)33(38)39/h2-17H,1H3,(H,30,34)(H,31,36)(H,32,35).
What are the key properties of methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate?
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate has a molecular weight of 538.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate is sourced from PubChem (CID 12618654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).