2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid

C17H17NO10 — CID 163172411

IUPAC2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid
SMILESCOC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)O)c(OC)cc(O)c1N(O)O
InChIInChI=1S/C17H17NO10/c1-7-4-8(19)12(16(21)22)10(5-7)28-15-11(26-2)6-9(20)14(18(24)25)13(15)17(23)27-3/h4-6,19-20,24-25H,1-3H3,(H,21,22)
InChIKeyVWRVHNOQBJGTBY-UHFFFAOYSA-N
MW395.32 g/mol
LogP2.28
Rot. Bonds6

About 2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid

2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid (PubChem CID 163172411) has the molecular formula C17H17NO10 and a molecular weight of 395.32 g/mol. Its IUPAC name is 2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid
PubChem CID163172411
Molecular FormulaC17H17NO10
Molecular Weight395.32 g/mol
Exact Mass395.09
IUPAC Name2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid
SMILESCOC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)O)c(OC)cc(O)c1N(O)O
InChIInChI=1S/C17H17NO10/c1-7-4-8(19)12(16(21)22)10(5-7)28-15-11(26-2)6-9(20)14(18(24)25)13(15)17(23)27-3/h4-6,19-20,24-25H,1-3H3,(H,21,22)
InChIKeyVWRVHNOQBJGTBY-UHFFFAOYSA-N
XLogP2.28
TPSA166.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid
CID 163183284
2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate
CID 163124059
2-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-6-methoxy-4-methylbenzoic acid
CID 139583434
methyl 2-amino-6-hydroxy-3,4-dimethoxybenzoate
CID 84691006
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate
CID 139683769
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
methyl 2-bromo-6-methoxy-4-methylbenzoate
CID 131571663
3-methoxy-5-methylphthalic acid
CID 12908895
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392
methyl 3,4,6-trimethoxy-2-methylbenzoate
CID 14037919

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid?
The IUPAC name of 2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid (CID 163172411) is 2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid.
What is the SMILES notation for 2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid?
The canonical SMILES for 2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid is COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)O)c(OC)cc(O)c1N(O)O.
What is the InChIKey of 2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid?
The InChIKey is VWRVHNOQBJGTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO10/c1-7-4-8(19)12(16(21)22)10(5-7)28-15-11(26-2)6-9(20)14(18(24)25)13(15)17(23)27-3/h4-6,19-20,24-25H,1-3H3,(H,21,22).
What are the key properties of 2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid?
2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid has a molecular weight of 395.32 g/mol, XLogP of 2.28, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 163172411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).