(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate

C17H17NO5 — CID 8915402

IUPAC(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)Oc2c(C)cc(C)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO5/c1-10-7-11(2)16(12(3)8-10)23-17(19)13-5-6-15(22-4)14(9-13)18(20)21/h5-9H,1-4H3
InChIKeyLPDRLXNDHAPQSI-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.75
Rot. Bonds4

About (2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate

(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate (PubChem CID 8915402) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
PubChem CID8915402
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)Oc2c(C)cc(C)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO5/c1-10-7-11(2)16(12(3)8-10)23-17(19)13-5-6-15(22-4)14(9-13)18(20)21/h5-9H,1-4H3
InChIKeyLPDRLXNDHAPQSI-UHFFFAOYSA-N
XLogP3.75
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.75
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

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate
CID 2448007
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
(2,4-dimethylphenyl)-(4-methoxy-3-nitrophenyl)methanone
CID 91678423
(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate
CID 8751807
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
CID 3307499
(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
CID 8915383
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063
[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate
CID 3971846

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate?
The IUPAC name of (2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate (CID 8915402) is (2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate?
The canonical SMILES for (2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)Oc2c(C)cc(C)cc2C)cc1[N+](=O)[O-].
What is the InChIKey of (2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate?
The InChIKey is LPDRLXNDHAPQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-10-7-11(2)16(12(3)8-10)23-17(19)13-5-6-15(22-4)14(9-13)18(20)21/h5-9H,1-4H3.
What are the key properties of (2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate?
(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate has a molecular weight of 315.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 8915402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).