3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one

C16H14O3 — CID 13275309

IUPAC3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(C2OCCc3ccccc32)c1O
InChIInChI=1S/C16H14O3/c17-14-8-4-3-7-13(15(14)18)16-12-6-2-1-5-11(12)9-10-19-16/h1-8,16H,9-10H2,(H,17,18)
InChIKeyRHEMDKGBPWEKLS-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.41
Rot. Bonds1

About 3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one

3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 13275309) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID13275309
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(C2OCCc3ccccc32)c1O
InChIInChI=1S/C16H14O3/c17-14-8-4-3-7-13(15(14)18)16-12-6-2-1-5-11(12)9-10-19-16/h1-8,16H,9-10H2,(H,17,18)
InChIKeyRHEMDKGBPWEKLS-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 13275309) is 3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one is O=c1ccccc(C2OCCc3ccccc32)c1O.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is RHEMDKGBPWEKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c17-14-8-4-3-7-13(15(14)18)16-12-6-2-1-5-11(12)9-10-19-16/h1-8,16H,9-10H2,(H,17,18).
What are the key properties of 3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one?
3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 254.29 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13275309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).