4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one

C19H18O5 — CID 90949811

IUPAC4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one
SMILESCOC(C)(C)c1oc(=O)c2ccccc2c1-c1ccc(O)c(O)c1
InChIInChI=1S/C19H18O5/c1-19(2,23-3)17-16(11-8-9-14(20)15(21)10-11)12-6-4-5-7-13(12)18(22)24-17/h4-10,20-21H,1-3H3
InChIKeyNIQBCWRYVHMLLU-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.75
Rot. Bonds3

About 4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one

4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one (PubChem CID 90949811) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one.

Molecular Properties

Compound Name4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one
PubChem CID90949811
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one
SMILESCOC(C)(C)c1oc(=O)c2ccccc2c1-c1ccc(O)c(O)c1
InChIInChI=1S/C19H18O5/c1-19(2,23-3)17-16(11-8-9-14(20)15(21)10-11)12-6-4-5-7-13(12)18(22)24-17/h4-10,20-21H,1-3H3
InChIKeyNIQBCWRYVHMLLU-UHFFFAOYSA-N
XLogP3.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one?
The IUPAC name of 4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one (CID 90949811) is 4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one.
What is the SMILES notation for 4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one?
The canonical SMILES for 4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one is COC(C)(C)c1oc(=O)c2ccccc2c1-c1ccc(O)c(O)c1.
What is the InChIKey of 4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one?
The InChIKey is NIQBCWRYVHMLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-19(2,23-3)17-16(11-8-9-14(20)15(21)10-11)12-6-4-5-7-13(12)18(22)24-17/h4-10,20-21H,1-3H3.
What are the key properties of 4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one?
4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one has a molecular weight of 326.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxyphenyl)-3-(2-methoxypropan-2-yl)isochromen-1-one is sourced from PubChem (CID 90949811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).