7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one

C18H18O3 — CID 122214654

IUPAC7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one
SMILESCc1ccc2c(c1)C(=O)OC(COc1ccccc1C)C2
InChIInChI=1S/C18H18O3/c1-12-7-8-14-10-15(21-18(19)16(14)9-12)11-20-17-6-4-3-5-13(17)2/h3-9,15H,10-11H2,1-2H3
InChIKeyMTPKBNTYVRETEC-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.46
Rot. Bonds3

About 7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one

7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one (PubChem CID 122214654) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one
PubChem CID122214654
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one
SMILESCc1ccc2c(c1)C(=O)OC(COc1ccccc1C)C2
InChIInChI=1S/C18H18O3/c1-12-7-8-14-10-15(21-18(19)16(14)9-12)11-20-17-6-4-3-5-13(17)2/h3-9,15H,10-11H2,1-2H3
InChIKeyMTPKBNTYVRETEC-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one 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

(3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 134953032
2-[(2-iodophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360595
(1R)-1-[2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]ethanol
CID 79036087
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 135032687
2-methyl-5-[(2-methylphenoxy)methyl]oxolane
CID 103141002
2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 114320962
3-[(2-methylphenoxy)methyl]oxetane
CID 116820110
2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360807
O-[(6-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]hydroxylamine
CID 117202822
2-[(2-methylphenoxy)methyl]oxirane;oxiran-2-ylmethanol
CID 174918196
3-methyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzaldehyde
CID 115955508

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one (CID 122214654) is 7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one is Cc1ccc2c(c1)C(=O)OC(COc1ccccc1C)C2.
What is the InChIKey of 7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one?
The InChIKey is MTPKBNTYVRETEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-12-7-8-14-10-15(21-18(19)16(14)9-12)11-20-17-6-4-3-5-13(17)2/h3-9,15H,10-11H2,1-2H3.
What are the key properties of 7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one?
7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one has a molecular weight of 282.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 122214654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).