1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione

C19H20O7 — CID 57343418

IUPAC1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)C(OCCCO)OC(C)=C1
InChIInChI=1S/C19H20O7/c1-10-7-12-16(19(26-10)25-6-4-5-20)18(22)15-13(17(12)21)8-11(23-2)9-14(15)24-3/h7-9,19-20H,4-6H2,1-3H3
InChIKeyWKWMFNAZBDRXMH-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.04
Rot. Bonds6

About 1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione

1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione (PubChem CID 57343418) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is 1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
PubChem CID57343418
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)C(OCCCO)OC(C)=C1
InChIInChI=1S/C19H20O7/c1-10-7-12-16(19(26-10)25-6-4-5-20)18(22)15-13(17(12)21)8-11(23-2)9-14(15)24-3/h7-9,19-20H,4-6H2,1-3H3
InChIKeyWKWMFNAZBDRXMH-UHFFFAOYSA-N
XLogP2.04
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
CID 163003682
(1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
CID 139038584
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620
11-hydroxy-7,9-dimethoxy-3-methyl-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione
CID 11046434
1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162907858
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 14563125
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145
ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate
CID 102153258
1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 11394165
1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 12905421

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of 1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione (CID 57343418) is 1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for 1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for 1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione is COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)C(OCCCO)OC(C)=C1.
What is the InChIKey of 1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is WKWMFNAZBDRXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7/c1-10-7-12-16(19(26-10)25-6-4-5-20)18(22)15-13(17(12)21)8-11(23-2)9-14(15)24-3/h7-9,19-20H,4-6H2,1-3H3.
What are the key properties of 1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 360.36 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 57343418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).