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

C19H21NO4 — CID 950529

IUPAC(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCc1cccc(C)c1N[C@@H]1OC(=O)c2c1ccc(OC)c2OC
InChIInChI=1S/C19H21NO4/c1-5-12-8-6-7-11(2)16(12)20-18-13-9-10-14(22-3)17(23-4)15(13)19(21)24-18/h6-10,18,20H,5H2,1-4H3/t18-/m1/s1
InChIKeyVSRHIINGJMPBHA-GOSISDBHSA-N
MW327.38 g/mol
LogP3.86
Rot. Bonds5

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

(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 950529) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID950529
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCc1cccc(C)c1N[C@@H]1OC(=O)c2c1ccc(OC)c2OC
InChIInChI=1S/C19H21NO4/c1-5-12-8-6-7-11(2)16(12)20-18-13-9-10-14(22-3)17(23-4)15(13)19(21)24-18/h6-10,18,20H,5H2,1-4H3/t18-/m1/s1
InChIKeyVSRHIINGJMPBHA-GOSISDBHSA-N
XLogP3.86
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.86
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)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657778
(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657758
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2863991
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
(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7574660

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 950529) is (3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is CCc1cccc(C)c1N[C@@H]1OC(=O)c2c1ccc(OC)c2OC.
What is the InChIKey of (3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is VSRHIINGJMPBHA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21NO4/c1-5-12-8-6-7-11(2)16(12)20-18-13-9-10-14(22-3)17(23-4)15(13)19(21)24-18/h6-10,18,20H,5H2,1-4H3/t18-/m1/s1.
What are the key properties of (3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 327.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 950529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).