methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate

C32H28N4O7 — CID 132533381

IUPACmethyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C)C(=O)c2ccc(N(C)C(=O)c3ccc(N(C)C(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C32H28N4O7/c1-33(25-13-7-22(8-14-25)30(38)35(3)27-17-11-24(12-18-27)32(40)43-4)29(37)21-5-15-26(16-6-21)34(2)31(39)23-9-19-28(20-10-23)36(41)42/h5-20H,1-4H3
InChIKeyLRNFCYDYDPDLDI-UHFFFAOYSA-N
MW580.60 g/mol
LogP5.21
Rot. Bonds8

About methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate

methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate (PubChem CID 132533381) has the molecular formula C32H28N4O7 and a molecular weight of 580.60 g/mol. Its IUPAC name is methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
PubChem CID132533381
Molecular FormulaC32H28N4O7
Molecular Weight580.60 g/mol
Exact Mass580.20
IUPAC Namemethyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C)C(=O)c2ccc(N(C)C(=O)c3ccc(N(C)C(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C32H28N4O7/c1-33(25-13-7-22(8-14-25)30(38)35(3)27-17-11-24(12-18-27)32(40)43-4)29(37)21-5-15-26(16-6-21)34(2)31(39)23-9-19-28(20-10-23)36(41)42/h5-20H,1-4H3
InChIKeyLRNFCYDYDPDLDI-UHFFFAOYSA-N
XLogP5.21
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
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

[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
CID 33186021
methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
CID 132533382
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate
CID 70070327
3,5-dibromo-N-methyl-N-(4-nitrophenyl)benzamide
CID 103910103
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
2,6-dichloro-N-methyl-N-(4-nitrophenyl)pyridine-4-carboxamide
CID 43090842
N-methyl-4-nitro-N-pyridin-3-ylbenzamide
CID 59607131
N-[4-[acetyl(methyl)amino]phenyl]-4-nitrobenzamide
CID 675941
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100538012
2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 43445668

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate (CID 132533381) is methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate is COC(=O)c1ccc(N(C)C(=O)c2ccc(N(C)C(=O)c3ccc(N(C)C(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate?
The InChIKey is LRNFCYDYDPDLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O7/c1-33(25-13-7-22(8-14-25)30(38)35(3)27-17-11-24(12-18-27)32(40)43-4)29(37)21-5-15-26(16-6-21)34(2)31(39)23-9-19-28(20-10-23)36(41)42/h5-20H,1-4H3.
What are the key properties of methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate?
methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate has a molecular weight of 580.60 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate is sourced from PubChem (CID 132533381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).