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

C38H40N4O7 — CID 132533382

IUPACmethyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
SMILESCCCN(C(=O)c1ccc(N(CCC)C(=O)c2ccc(N(CCC)C(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C38H40N4O7/c1-5-24-39(31-16-10-28(11-17-31)36(44)41(26-7-3)33-20-14-30(15-21-33)38(46)49-4)35(43)27-8-18-32(19-9-27)40(25-6-2)37(45)29-12-22-34(23-13-29)42(47)48/h8-23H,5-7,24-26H2,1-4H3
InChIKeyKGZLYJGWQCESJS-UHFFFAOYSA-N
MW664.76 g/mol
LogP7.55
Rot. Bonds14

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

methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate (PubChem CID 132533382) has the molecular formula C38H40N4O7 and a molecular weight of 664.76 g/mol. Its IUPAC name is methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
PubChem CID132533382
Molecular FormulaC38H40N4O7
Molecular Weight664.76 g/mol
Exact Mass664.29
IUPAC Namemethyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
SMILESCCCN(C(=O)c1ccc(N(CCC)C(=O)c2ccc(N(CCC)C(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C38H40N4O7/c1-5-24-39(31-16-10-28(11-17-31)36(44)41(26-7-3)33-20-14-30(15-21-33)38(46)49-4)35(43)27-8-18-32(19-9-27)40(25-6-2)37(45)29-12-22-34(23-13-29)42(47)48/h8-23H,5-7,24-26H2,1-4H3
InChIKeyKGZLYJGWQCESJS-UHFFFAOYSA-N
XLogP7.55
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 57.55
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'}

Analyze methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate with MolForge

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Related Compounds

methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate
CID 134997009
[ethyl(propyl)amino] 4-nitrobenzoate
CID 170345186
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
CID 100949271
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
4-[(4-nitrobenzoyl)amino]-N,N-dipropylbenzamide
CID 17196099
methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate
CID 22905799
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate?
The IUPAC name of methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate (CID 132533382) is methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate?
The canonical SMILES for methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate is CCCN(C(=O)c1ccc(N(CCC)C(=O)c2ccc(N(CCC)C(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate?
The InChIKey is KGZLYJGWQCESJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O7/c1-5-24-39(31-16-10-28(11-17-31)36(44)41(26-7-3)33-20-14-30(15-21-33)38(46)49-4)35(43)27-8-18-32(19-9-27)40(25-6-2)37(45)29-12-22-34(23-13-29)42(47)48/h8-23H,5-7,24-26H2,1-4H3.
What are the key properties of methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate?
methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate has a molecular weight of 664.76 g/mol, XLogP of 7.55, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate is sourced from PubChem (CID 132533382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).