3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one

C17H16O3 — CID 135032687

IUPAC3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1ccc(C2Cc3ccc(C)cc3C(=O)O2)cc1
InChIInChI=1S/C17H16O3/c1-11-3-4-13-10-16(20-17(18)15(13)9-11)12-5-7-14(19-2)8-6-12/h3-9,16H,10H2,1-2H3
InChIKeyALLUVEKKSFXPQV-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.46
Rot. Bonds2

About 3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one

3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one (PubChem CID 135032687) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one
PubChem CID135032687
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1ccc(C2Cc3ccc(C)cc3C(=O)O2)cc1
InChIInChI=1S/C17H16O3/c1-11-3-4-13-10-16(20-17(18)15(13)9-11)12-5-7-14(19-2)8-6-12/h3-9,16H,10H2,1-2H3
InChIKeyALLUVEKKSFXPQV-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 86216518
3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 175527907
3-[4-[hydroxy(oxido)amino]phenyl]-6-methoxy-3,4-dihydroisochromen-1-one
CID 163182644
(3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 134953032
5-(4-methoxyphenyl)-2-propan-2-ylideneoxolan-3-one
CID 23250319
(3R)-N-(2-methoxyphenyl)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42100272
7-fluoro-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 5271543
2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid
CID 91927950
7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one
CID 122214654
(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 40717999
2,4-bis(4-methoxyphenyl)-2,3-dihydropyran-6-one
CID 71347213
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660653

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one (CID 135032687) is 3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one is COc1ccc(C2Cc3ccc(C)cc3C(=O)O2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is ALLUVEKKSFXPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11-3-4-13-10-16(20-17(18)15(13)9-11)12-5-7-14(19-2)8-6-12/h3-9,16H,10H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one?
3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 268.31 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 135032687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).