(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

C17H17NO5 — CID 7657778

IUPAC(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2Nc1c(C)cccc1O
InChIInChI=1S/C17H17NO5/c1-9-5-4-6-11(19)14(9)18-16-10-7-8-12(21-2)15(22-3)13(10)17(20)23-16/h4-8,16,18-19H,1-3H3/t16-/m1/s1
InChIKeyOBIDPXIYYYZTHF-MRXNPFEDSA-N
MW315.33 g/mol
LogP3.00
Rot. Bonds4

About (3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 7657778) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID7657778
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2Nc1c(C)cccc1O
InChIInChI=1S/C17H17NO5/c1-9-5-4-6-11(19)14(9)18-16-10-7-8-12(21-2)15(22-3)13(10)17(20)23-16/h4-8,16,18-19H,1-3H3/t16-/m1/s1
InChIKeyOBIDPXIYYYZTHF-MRXNPFEDSA-N
XLogP3.00
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 950529
(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657758
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
(3R)-6,7-dimethoxy-3-[2-(2-methylphenyl)hydrazinyl]-3H-2-benzofuran-1-one
CID 909136
(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 712003
3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 42649147
4-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
CID 42649057
(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7721292
(3R)-3-(3-fluoroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 914872

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 7657778) is (3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1c(C)cccc1O.
What is the InChIKey of (3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is OBIDPXIYYYZTHF-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17NO5/c1-9-5-4-6-11(19)14(9)18-16-10-7-8-12(21-2)15(22-3)13(10)17(20)23-16/h4-8,16,18-19H,1-3H3/t16-/m1/s1.
What are the key properties of (3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 315.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 7657778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).