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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Related Compounds

3,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenylchromen-4-one
CID 140843244
4-methyl-3-phenyl-5-sulfanylisochromen-1-one
CID 174975341
(5,6,7-trimethoxy-4-oxo-2-phenylchromen-3-yl) hydrogen carbonate
CID 70411870
5,6,7-trimethoxy-4-methylisochromen-1-one
CID 13496518
5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one
CID 67617880
3-hydroxy-6,7,10-trimethoxy-2-phenylbenzo[h]chromen-4-one
CID 118735528
5,7,8-trimethoxy-3-phenylchromen-2-one
CID 134912099
6-methoxy-7-(6-methoxy-3-methyl-2-phenyl-1-benzofuran-7-yl)-3-methyl-2-phenyl-1-benzofuran
CID 163463358
3-iodo-6,7-dimethoxy-2-phenylchromen-4-one
CID 11718442
3-phenyl-4-(3,4,5-trimethoxyphenyl)furan-2,5-dione
CID 46225317
3,5,7-trihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
CID 15290459
5,6,7-trimethoxy-2-phenyl-8-(5,6,7-trimethoxy-4-oxo-2-phenylchromen-8-yl)chromen-4-one
CID 14889330

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).