4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one

C17H16O4 — CID 101438630

IUPAC4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
SMILESCOc1ccc(C2C(=O)OCc3ccccc32)cc1OC
InChIInChI=1S/C17H16O4/c1-19-14-8-7-11(9-15(14)20-2)16-13-6-4-3-5-12(13)10-21-17(16)18/h3-9,16H,10H2,1-2H3
InChIKeyCHEXSPZWBPHSKQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.89
Rot. Bonds3

About 4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one

4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one (PubChem CID 101438630) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
PubChem CID101438630
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
SMILESCOc1ccc(C2C(=O)OCc3ccccc32)cc1OC
InChIInChI=1S/C17H16O4/c1-19-14-8-7-11(9-15(14)20-2)16-13-6-4-3-5-12(13)10-21-17(16)18/h3-9,16H,10H2,1-2H3
InChIKeyCHEXSPZWBPHSKQ-UHFFFAOYSA-N
XLogP2.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 67741976
(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 42054648
(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
CID 162900839
(3S)-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene
CID 100986544
3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-chromene
CID 154305327
4-(3,4-dimethoxyphenyl)-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione
CID 3467312
(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124747006
4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 16756782
4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 166441849
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
9-[3-[3,6-bis(3,4-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl]phenyl]-3,6-bis(3,4-dimethoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 71595189
3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 176893532

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one (CID 101438630) is 4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one is COc1ccc(C2C(=O)OCc3ccccc32)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one?
The InChIKey is CHEXSPZWBPHSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-19-14-8-7-11(9-15(14)20-2)16-13-6-4-3-5-12(13)10-21-17(16)18/h3-9,16H,10H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one?
4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one has a molecular weight of 284.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 101438630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).