methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate

C18H18N2O6 — CID 142721853

IUPACmethyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-25-18(22)14-5-9-16(10-6-14)26-12-2-11-19-17(21)13-3-7-15(8-4-13)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeyUFESLRPJOLQRRL-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.58
Rot. Bonds8

About methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate

methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate (PubChem CID 142721853) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
PubChem CID142721853
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namemethyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-25-18(22)14-5-9-16(10-6-14)26-12-2-11-19-17(21)13-3-7-15(8-4-13)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeyUFESLRPJOLQRRL-UHFFFAOYSA-N
XLogP2.58
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-[3-(4-nitroanilino)propoxy]benzoate
CID 14882823
N-(3-methoxypropyl)-4-[(4-nitrobenzoyl)amino]benzamide
CID 17204997
N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
CID 114171314
N-[3-(3-nitrophenoxy)propyl]-4-propoxybenzamide
CID 44764822
methyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097617
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
CID 23358530
CID 23358530
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
CID 889930
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate?
The IUPAC name of methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate (CID 142721853) is methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate?
The canonical SMILES for methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate is COC(=O)c1ccc(OCCCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate?
The InChIKey is UFESLRPJOLQRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-25-18(22)14-5-9-16(10-6-14)26-12-2-11-19-17(21)13-3-7-15(8-4-13)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21).
What are the key properties of methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate?
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate has a molecular weight of 358.35 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate is sourced from PubChem (CID 142721853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).