5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one

C19H18O5 — CID 102581922

IUPAC5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one
SMILESCOc1cc2c(=O)oc(-c3ccccc3)c(C)c2c(OC)c1OC
InChIInChI=1S/C19H18O5/c1-11-15-13(10-14(21-2)17(22-3)18(15)23-4)19(20)24-16(11)12-8-6-5-7-9-12/h5-10H,1-4H3
InChIKeyWVKQYBUEHCZQQJ-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.79
Rot. Bonds4

About 5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one

5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one (PubChem CID 102581922) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one.

Molecular Properties

Compound Name5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one
PubChem CID102581922
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one
SMILESCOc1cc2c(=O)oc(-c3ccccc3)c(C)c2c(OC)c1OC
InChIInChI=1S/C19H18O5/c1-11-15-13(10-14(21-2)17(22-3)18(15)23-4)19(20)24-16(11)12-8-6-5-7-9-12/h5-10H,1-4H3
InChIKeyWVKQYBUEHCZQQJ-UHFFFAOYSA-N
XLogP3.79
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one?
The IUPAC name of 5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one (CID 102581922) is 5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one.
What is the SMILES notation for 5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one?
The canonical SMILES for 5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one is COc1cc2c(=O)oc(-c3ccccc3)c(C)c2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one?
The InChIKey is WVKQYBUEHCZQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-11-15-13(10-14(21-2)17(22-3)18(15)23-4)19(20)24-16(11)12-8-6-5-7-9-12/h5-10H,1-4H3.
What are the key properties of 5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one?
5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one has a molecular weight of 326.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one is sourced from PubChem (CID 102581922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).