[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate

C20H22N2O6 — CID 3971846

IUPAC[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(N(C)C(=O)C(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O6/c1-20(2,3)19(24)21(4)14-7-9-15(10-8-14)28-18(23)13-6-11-17(27-5)16(12-13)22(25)26/h6-12H,1-5H3
InChIKeyVVINMPCUZGXJHQ-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.83
Rot. Bonds5

About [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate

[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate (PubChem CID 3971846) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate
PubChem CID3971846
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(N(C)C(=O)C(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O6/c1-20(2,3)19(24)21(4)14-7-9-15(10-8-14)28-18(23)13-6-11-17(27-5)16(12-13)22(25)26/h6-12H,1-5H3
InChIKeyVVINMPCUZGXJHQ-UHFFFAOYSA-N
XLogP3.83
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate
CID 8751807
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
CID 8915402
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate
CID 19181372
[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate
CID 3092103
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 7318104
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 3347194
[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010675

Frequently Asked Questions

What is the IUPAC name of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate (CID 3971846) is [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)Oc2ccc(N(C)C(=O)C(C)(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is VVINMPCUZGXJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-20(2,3)19(24)21(4)14-7-9-15(10-8-14)28-18(23)13-6-11-17(27-5)16(12-13)22(25)26/h6-12H,1-5H3.
What are the key properties of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate?
[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 386.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 3971846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).