(4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one

C21H22O7 — CID 25259366

IUPAC(4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one
SMILESCOc1ccc(/C(C)=C2/C(=O)OCc3c2cc(OC)c(OC)c3OC)cc1O
InChIInChI=1S/C21H22O7/c1-11(12-6-7-16(24-2)15(22)8-12)18-13-9-17(25-3)20(27-5)19(26-4)14(13)10-28-21(18)23/h6-9,22H,10H2,1-5H3/b18-11+
InChIKeyLCRYVJACXZIEIU-WOJGMQOQSA-N
MW386.40 g/mol
LogP3.41
Rot. Bonds5

About (4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one

(4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one (PubChem CID 25259366) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is (4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one.

Molecular Properties

Compound Name(4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one
PubChem CID25259366
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one
SMILESCOc1ccc(/C(C)=C2/C(=O)OCc3c2cc(OC)c(OC)c3OC)cc1O
InChIInChI=1S/C21H22O7/c1-11(12-6-7-16(24-2)15(22)8-12)18-13-9-17(25-3)20(27-5)19(26-4)14(13)10-28-21(18)23/h6-9,22H,10H2,1-5H3/b18-11+
InChIKeyLCRYVJACXZIEIU-WOJGMQOQSA-N
XLogP3.41
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate
CID 86136248
5,6,7-trimethoxy-9-(3,4,5-trimethoxyphenyl)-1H-benzo[f][2]benzofuran-3-one
CID 101050695
4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one
CID 158313183
5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one
CID 158192165
3-hydroxy-4-methoxybenzoic acid
CID 12575
4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 54329762
4-methoxy-3H-benzo[f][2]benzofuran-1-one
CID 12869115
2-methoxy-5-[[(3R)-5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl]methyl]phenol
CID 155755652
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
9-(3,4-dimethoxyphenyl)-4-hydroxy-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 10500931
2-methoxy-5-[(Z)-1-phenyl-2-(3,4,5-trimethoxyphenyl)but-1-enyl]phenol
CID 46226686
(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 59116114

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one?
The IUPAC name of (4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one (CID 25259366) is (4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one.
What is the SMILES notation for (4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one?
The canonical SMILES for (4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one is COc1ccc(/C(C)=C2/C(=O)OCc3c2cc(OC)c(OC)c3OC)cc1O.
What is the InChIKey of (4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one?
The InChIKey is LCRYVJACXZIEIU-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H22O7/c1-11(12-6-7-16(24-2)15(22)8-12)18-13-9-17(25-3)20(27-5)19(26-4)14(13)10-28-21(18)23/h6-9,22H,10H2,1-5H3/b18-11+.
What are the key properties of (4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one?
(4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one has a molecular weight of 386.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one is sourced from PubChem (CID 25259366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).