1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one

C16H20O3 — CID 116709067

IUPAC1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one
SMILESCOC(C(=O)CC1OCCc2ccccc21)C1CC1
InChIInChI=1S/C16H20O3/c1-18-16(12-6-7-12)14(17)10-15-13-5-3-2-4-11(13)8-9-19-15/h2-5,12,15-16H,6-10H2,1H3
InChIKeyAWFUBJFBPVSXDL-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.68
Rot. Bonds5

About 1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one

1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one (PubChem CID 116709067) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one
PubChem CID116709067
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one
SMILESCOC(C(=O)CC1OCCc2ccccc21)C1CC1
InChIInChI=1S/C16H20O3/c1-18-16(12-6-7-12)14(17)10-15-13-5-3-2-4-11(13)8-9-19-15/h2-5,12,15-16H,6-10H2,1H3
InChIKeyAWFUBJFBPVSXDL-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one?
The IUPAC name of 1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one (CID 116709067) is 1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one?
The canonical SMILES for 1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one is COC(C(=O)CC1OCCc2ccccc21)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one?
The InChIKey is AWFUBJFBPVSXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-18-16(12-6-7-12)14(17)10-15-13-5-3-2-4-11(13)8-9-19-15/h2-5,12,15-16H,6-10H2,1H3.
What are the key properties of 1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one?
1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one has a molecular weight of 260.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one is sourced from PubChem (CID 116709067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).