(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

C18H19NO4 — CID 7657758

IUPAC(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(C)c1C
InChIInChI=1S/C18H19NO4/c1-10-6-5-7-13(11(10)2)19-17-12-8-9-14(21-3)16(22-4)15(12)18(20)23-17/h5-9,17,19H,1-4H3/t17-/m0/s1
InChIKeyDLGBDDPBBQPZFF-KRWDZBQOSA-N
MW313.35 g/mol
LogP3.60
Rot. Bonds4

About (3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 7657758) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID7657758
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(C)c1C
InChIInChI=1S/C18H19NO4/c1-10-6-5-7-13(11(10)2)19-17-12-8-9-14(21-3)16(22-4)15(12)18(20)23-17/h5-9,17,19H,1-4H3/t17-/m0/s1
InChIKeyDLGBDDPBBQPZFF-KRWDZBQOSA-N
XLogP3.60
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)-6,7-dimethoxy-3-[2-(2-methylphenyl)hydrazinyl]-3H-2-benzofuran-1-one
CID 909136
(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657778
3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 42649147
(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 950529
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one
CID 2863981
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 712003
(3R)-3-(3-fluoroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 914872
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 7657758) is (3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(C)c1C.
What is the InChIKey of (3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is DLGBDDPBBQPZFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-6-5-7-13(11(10)2)19-17-12-8-9-14(21-3)16(22-4)15(12)18(20)23-17/h5-9,17,19H,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 313.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 7657758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).