(3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one

C19H21NO5 — CID 7657834

IUPAC(3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
SMILESCOc1ccc(CCN[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C19H21NO5/c1-22-13-6-4-12(5-7-13)10-11-20-18-14-8-9-15(23-2)17(24-3)16(14)19(21)25-18/h4-9,18,20H,10-11H2,1-3H3/t18-/m0/s1
InChIKeySTINFCPGXGOAOD-SFHVURJKSA-N
MW343.38 g/mol
LogP2.71
Rot. Bonds7

About (3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one

(3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one (PubChem CID 7657834) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
PubChem CID7657834
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
SMILESCOc1ccc(CCN[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C19H21NO5/c1-22-13-6-4-12(5-7-13)10-11-20-18-14-8-9-15(23-2)17(24-3)16(14)19(21)25-18/h4-9,18,20H,10-11H2,1-3H3/t18-/m0/s1
InChIKeySTINFCPGXGOAOD-SFHVURJKSA-N
XLogP2.71
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
CID 7657836
N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-methoxybenzohydrazide
CID 7657933
1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3-(4-methoxyphenyl)urea
CID 6574304
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one
CID 29020436
3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 4763394
[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium
CID 7657828
(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 950529
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
CID 692411
(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657778

Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one (CID 7657834) is (3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one is COc1ccc(CCN[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1.
What is the InChIKey of (3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one?
The InChIKey is STINFCPGXGOAOD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO5/c1-22-13-6-4-12(5-7-13)10-11-20-18-14-8-9-15(23-2)17(24-3)16(14)19(21)25-18/h4-9,18,20H,10-11H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one?
(3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one has a molecular weight of 343.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 7657834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).