ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate

C26H24ClFO5 — CID 175220190

IUPACethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
InChIInChI=1S/C26H24ClFO5/c1-2-30-26(29)14-23(17-3-8-20(28)9-4-17)18-5-10-21(11-6-18)31-15-22-16-32-24-12-7-19(27)13-25(24)33-22/h3-13,22-23H,2,14-16H2,1H3
InChIKeyMUJCXOKBSJKJRT-UHFFFAOYSA-N
MW470.92 g/mol
LogP5.78
Rot. Bonds8

About ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate

ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate (PubChem CID 175220190) has the molecular formula C26H24ClFO5 and a molecular weight of 470.92 g/mol. Its IUPAC name is ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate
PubChem CID175220190
Molecular FormulaC26H24ClFO5
Molecular Weight470.92 g/mol
Exact Mass470.13
IUPAC Nameethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
InChIInChI=1S/C26H24ClFO5/c1-2-30-26(29)14-23(17-3-8-20(28)9-4-17)18-5-10-21(11-6-18)31-15-22-16-32-24-12-7-19(27)13-25(24)33-22/h3-13,22-23H,2,14-16H2,1H3
InChIKeyMUJCXOKBSJKJRT-UHFFFAOYSA-N
XLogP5.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.92
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate with MolForge

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Related Compounds

methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate
CID 149119945
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
CID 175212993
2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 155549391
[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
CID 159919789
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
[(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10074382
ethyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 46344355
ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate
CID 11482939
ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 92715847
ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]acetate
CID 66362773
1-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]ethanone
CID 66362964

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate (CID 175220190) is ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate is CCOC(=O)CC(c1ccc(F)cc1)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1.
What is the InChIKey of ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate?
The InChIKey is MUJCXOKBSJKJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFO5/c1-2-30-26(29)14-23(17-3-8-20(28)9-4-17)18-5-10-21(11-6-18)31-15-22-16-32-24-12-7-19(27)13-25(24)33-22/h3-13,22-23H,2,14-16H2,1H3.
What are the key properties of ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate?
ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate has a molecular weight of 470.92 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 175220190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).