3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone

C18H18O2 — CID 105093543

IUPAC3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2OCCc3ccccc32)cc1C
InChIInChI=1S/C18H18O2/c1-12-7-8-15(11-13(12)2)17(19)18-16-6-4-3-5-14(16)9-10-20-18/h3-8,11,18H,9-10H2,1-2H3
InChIKeyCZVOGIIDYDRQDR-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.80
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone

3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone (PubChem CID 105093543) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
PubChem CID105093543
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2OCCc3ccccc32)cc1C
InChIInChI=1S/C18H18O2/c1-12-7-8-15(11-13(12)2)17(19)18-16-6-4-3-5-14(16)9-10-20-18/h3-8,11,18H,9-10H2,1-2H3
InChIKeyCZVOGIIDYDRQDR-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone
CID 105122850
(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116562030
(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 105094079
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 45131247
(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 59934246
3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone
CID 105082158
3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone
CID 105098967
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 107361599

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone (CID 105093543) is 3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)C2OCCc3ccccc32)cc1C.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone?
The InChIKey is CZVOGIIDYDRQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-12-7-8-15(11-13(12)2)17(19)18-16-6-4-3-5-14(16)9-10-20-18/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone?
3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone has a molecular weight of 266.34 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 105093543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).