3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid

C17H17NO7 — CID 170609245

IUPAC3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid
SMILESCOc1c(O)cc(C(=O)O)cc1OCc1c(C)cc([N+](=O)[O-])cc1C
InChIInChI=1S/C17H17NO7/c1-9-4-12(18(22)23)5-10(2)13(9)8-25-15-7-11(17(20)21)6-14(19)16(15)24-3/h4-7,19H,8H2,1-3H3,(H,20,21)
InChIKeyVIIVDQSVQPWHNM-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.20
Rot. Bonds6

About 3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid

3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid (PubChem CID 170609245) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is 3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid
PubChem CID170609245
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid
SMILESCOc1c(O)cc(C(=O)O)cc1OCc1c(C)cc([N+](=O)[O-])cc1C
InChIInChI=1S/C17H17NO7/c1-9-4-12(18(22)23)5-10(2)13(9)8-25-15-7-11(17(20)21)6-14(19)16(15)24-3/h4-7,19H,8H2,1-3H3,(H,20,21)
InChIKeyVIIVDQSVQPWHNM-UHFFFAOYSA-N
XLogP3.20
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-hydroxy-4-methoxy-5-sulfooxybenzoic acid
CID 10825483
4-ethoxy-3,5-dihydroxybenzoic acid
CID 55283148
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
4-hydroxy-6-nitronaphthalene-2-carboxylic acid
CID 12788607
2-(2-methoxy-5-nitro-3-sulfamoylphenoxy)acetamide
CID 82914684
8-ethyl-4-hydroxy-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 51031692
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
3-methyl-5-nitro-2-propoxybenzoic acid
CID 100583197

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid?
The IUPAC name of 3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid (CID 170609245) is 3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid?
The canonical SMILES for 3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid is COc1c(O)cc(C(=O)O)cc1OCc1c(C)cc([N+](=O)[O-])cc1C.
What is the InChIKey of 3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid?
The InChIKey is VIIVDQSVQPWHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7/c1-9-4-12(18(22)23)5-10(2)13(9)8-25-15-7-11(17(20)21)6-14(19)16(15)24-3/h4-7,19H,8H2,1-3H3,(H,20,21).
What are the key properties of 3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid?
3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid has a molecular weight of 347.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 170609245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).