5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene

C24H31FO5 — CID 155755683

IUPAC5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
SMILESCCOc1ccc(CC2COc3cc(OCC)c(OCC)c(OCC)c3C2)cc1F
InChIInChI=1S/C24H31FO5/c1-5-26-20-10-9-16(13-19(20)25)11-17-12-18-21(30-15-17)14-22(27-6-2)24(29-8-4)23(18)28-7-3/h9-10,13-14,17H,5-8,11-12,15H2,1-4H3
InChIKeyKEFRYUWNMDNDEL-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.21
Rot. Bonds10

About 5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene

5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 155755683) has the molecular formula C24H31FO5 and a molecular weight of 418.51 g/mol. Its IUPAC name is 5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
PubChem CID155755683
Molecular FormulaC24H31FO5
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
SMILESCCOc1ccc(CC2COc3cc(OCC)c(OCC)c(OCC)c3C2)cc1F
InChIInChI=1S/C24H31FO5/c1-5-26-20-10-9-16(13-19(20)25)11-17-12-18-21(30-15-17)14-22(27-6-2)24(29-8-4)23(18)28-7-3/h9-10,13-14,17H,5-8,11-12,15H2,1-4H3
InChIKeyKEFRYUWNMDNDEL-UHFFFAOYSA-N
XLogP5.21
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene (CID 155755683) is 5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene is CCOc1ccc(CC2COc3cc(OCC)c(OCC)c(OCC)c3C2)cc1F.
What is the InChIKey of 5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is KEFRYUWNMDNDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FO5/c1-5-26-20-10-9-16(13-19(20)25)11-17-12-18-21(30-15-17)14-22(27-6-2)24(29-8-4)23(18)28-7-3/h9-10,13-14,17H,5-8,11-12,15H2,1-4H3.
What are the key properties of 5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene?
5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 418.51 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 155755683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).