ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one

C20H22O3 — CID 159488401

IUPACethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one
SMILESCC.O=C1Cc2cc3c(cc2C(c2ccccc2)C1)OCCO3
InChIInChI=1S/C18H16O3.C2H6/c19-14-8-13-9-17-18(21-7-6-20-17)11-16(13)15(10-14)12-4-2-1-3-5-12;1-2/h1-5,9,11,15H,6-8,10H2;1-2H3
InChIKeyLXWILPRHRKSLQK-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.13
Rot. Bonds1

About ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one

ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one (PubChem CID 159488401) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one.

Molecular Properties

Compound Nameethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one
PubChem CID159488401
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one
SMILESCC.O=C1Cc2cc3c(cc2C(c2ccccc2)C1)OCCO3
InChIInChI=1S/C18H16O3.C2H6/c19-14-8-13-9-17-18(21-7-6-20-17)11-16(13)15(10-14)12-4-2-1-3-5-12;1-2/h1-5,9,11,15H,6-8,10H2;1-2H3
InChIKeyLXWILPRHRKSLQK-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one?
The IUPAC name of ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one (CID 159488401) is ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one.
What is the SMILES notation for ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one?
The canonical SMILES for ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one is CC.O=C1Cc2cc3c(cc2C(c2ccccc2)C1)OCCO3.
What is the InChIKey of ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one?
The InChIKey is LXWILPRHRKSLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3.C2H6/c19-14-8-13-9-17-18(21-7-6-20-17)11-16(13)15(10-14)12-4-2-1-3-5-12;1-2/h1-5,9,11,15H,6-8,10H2;1-2H3.
What are the key properties of ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one?
ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one has a molecular weight of 310.39 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-phenyl-3,6,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-7-one is sourced from PubChem (CID 159488401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).