3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one

C20H14O5 — CID 45490658

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one
SMILESO=c1ccc2cc3c(-c4ccc5c(c4)OCCCO5)coc3cc2o1
InChIInChI=1S/C20H14O5/c21-20-5-3-13-8-14-15(11-24-18(14)10-17(13)25-20)12-2-4-16-19(9-12)23-7-1-6-22-16/h2-5,8-11H,1,6-7H2
InChIKeyZNNMJOAWDAQPGR-UHFFFAOYSA-N
MW334.33 g/mol
LogP4.37
Rot. Bonds1

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one (PubChem CID 45490658) has the molecular formula C20H14O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one
PubChem CID45490658
Molecular FormulaC20H14O5
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one
SMILESO=c1ccc2cc3c(-c4ccc5c(c4)OCCCO5)coc3cc2o1
InChIInChI=1S/C20H14O5/c21-20-5-3-13-8-14-15(11-24-18(14)10-17(13)25-20)12-2-4-16-19(9-12)23-7-1-6-22-16/h2-5,8-11H,1,6-7H2
InChIKeyZNNMJOAWDAQPGR-UHFFFAOYSA-N
XLogP4.37
TPSA61.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one (CID 45490658) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one is O=c1ccc2cc3c(-c4ccc5c(c4)OCCCO5)coc3cc2o1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one?
The InChIKey is ZNNMJOAWDAQPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O5/c21-20-5-3-13-8-14-15(11-24-18(14)10-17(13)25-20)12-2-4-16-19(9-12)23-7-1-6-22-16/h2-5,8-11H,1,6-7H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one has a molecular weight of 334.33 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)furo[3,2-g]chromen-7-one is sourced from PubChem (CID 45490658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).