ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate

C25H26O7 — CID 1307254

IUPACethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCC(=O)OCC
InChIInChI=1S/C25H26O7/c1-3-6-17-11-18-22(13-21(17)32-15-24(26)28-4-2)31-14-19(25(18)27)16-7-8-20-23(12-16)30-10-5-9-29-20/h7-8,11-14H,3-6,9-10,15H2,1-2H3
InChIKeyFAPRJCSWFQBUIT-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.52
Rot. Bonds7

About ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate

ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate (PubChem CID 1307254) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate
PubChem CID1307254
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Nameethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate
SMILESCCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCC(=O)OCC
InChIInChI=1S/C25H26O7/c1-3-6-17-11-18-22(13-21(17)32-15-24(26)28-4-2)31-14-19(25(18)27)16-7-8-20-23(12-16)30-10-5-9-29-20/h7-8,11-14H,3-6,9-10,15H2,1-2H3
InChIKeyFAPRJCSWFQBUIT-UHFFFAOYSA-N
XLogP4.52
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate?
The IUPAC name of ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate (CID 1307254) is ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate?
The canonical SMILES for ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate is CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate?
The InChIKey is FAPRJCSWFQBUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O7/c1-3-6-17-11-18-22(13-21(17)32-15-24(26)28-4-2)31-14-19(25(18)27)16-7-8-20-23(12-16)30-10-5-9-29-20/h7-8,11-14H,3-6,9-10,15H2,1-2H3.
What are the key properties of ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate?
ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate has a molecular weight of 438.48 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate is sourced from PubChem (CID 1307254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).