methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate

C21H22N2O5 — CID 70069502

IUPACmethyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate
SMILESCOC(=O)CCCCC=Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O5/c1-28-20(24)11-5-3-2-4-8-16-9-6-7-10-19(16)22-21(25)17-12-14-18(15-13-17)23(26)27/h4,6-10,12-15H,2-3,5,11H2,1H3,(H,22,25)
InChIKeyHWAUOLDHNUXCIR-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.59
Rot. Bonds9

About methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate

methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate (PubChem CID 70069502) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate.

Molecular Properties

Compound Namemethyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate
PubChem CID70069502
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate
SMILESCOC(=O)CCCCC=Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O5/c1-28-20(24)11-5-3-2-4-8-16-9-6-7-10-19(16)22-21(25)17-12-14-18(15-13-17)23(26)27/h4,6-10,12-15H,2-3,5,11H2,1H3,(H,22,25)
InChIKeyHWAUOLDHNUXCIR-UHFFFAOYSA-N
XLogP4.59
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2-formylphenyl)-4-nitrobenzamide
CID 142750157
methyl (E)-7-(2-aminophenyl)hept-6-enoate
CID 22010656
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
4-methyl-N-(2-pent-1-enylphenyl)benzamide
CID 71401621
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139
methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate
CID 159173410
N-(2-methoxyethyl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 2208926
N-[2-(bromomethyl)phenyl]-4-nitrobenzamide
CID 114309682
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
N-(4-methoxynaphthalen-1-yl)-4-nitrobenzamide
CID 4049338
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate?
The IUPAC name of methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate (CID 70069502) is methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate.
What is the SMILES notation for methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate?
The canonical SMILES for methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate is COC(=O)CCCCC=Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate?
The InChIKey is HWAUOLDHNUXCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-28-20(24)11-5-3-2-4-8-16-9-6-7-10-19(16)22-21(25)17-12-14-18(15-13-17)23(26)27/h4,6-10,12-15H,2-3,5,11H2,1H3,(H,22,25).
What are the key properties of methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate?
methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate has a molecular weight of 382.42 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate is sourced from PubChem (CID 70069502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).