[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate

C22H18N2O5 — CID 33186021

IUPAC[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C22H18N2O5/c1-15-3-5-16(6-4-15)21(25)23(2)18-11-13-20(14-12-18)29-22(26)17-7-9-19(10-8-17)24(27)28/h3-14H,1-2H3
InChIKeyKTJCDODSUPJPNZ-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.40
Rot. Bonds5

About [4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate

[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate (PubChem CID 33186021) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
PubChem CID33186021
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C22H18N2O5/c1-15-3-5-16(6-4-15)21(25)23(2)18-11-13-20(14-12-18)29-22(26)17-7-9-19(10-8-17)24(27)28/h3-14H,1-2H3
InChIKeyKTJCDODSUPJPNZ-UHFFFAOYSA-N
XLogP4.40
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate
CID 60594547
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate
CID 33186533
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
CID 42156725
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(4-methylphenoxy)propanoate
CID 55383634
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate (CID 33186021) is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate is Cc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate?
The InChIKey is KTJCDODSUPJPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-15-3-5-16(6-4-15)21(25)23(2)18-11-13-20(14-12-18)29-22(26)17-7-9-19(10-8-17)24(27)28/h3-14H,1-2H3.
What are the key properties of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate?
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate has a molecular weight of 390.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 33186021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).