1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate

C22H26F2O4 — CID 170226838

IUPAC1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate
SMILESCCOc1cc(F)ccc1C(c1ccc(F)cc1OCC)C(C)OC(=O)CC
InChIInChI=1S/C22H26F2O4/c1-5-21(25)28-14(4)22(17-10-8-15(23)12-19(17)26-6-2)18-11-9-16(24)13-20(18)27-7-3/h8-14,22H,5-7H2,1-4H3
InChIKeyYZPOJBFRONENDA-UHFFFAOYSA-N
MW392.44 g/mol
LogP5.24
Rot. Bonds9

About 1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate

1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate (PubChem CID 170226838) has the molecular formula C22H26F2O4 and a molecular weight of 392.44 g/mol. Its IUPAC name is 1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate.

Molecular Properties

Compound Name1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate
PubChem CID170226838
Molecular FormulaC22H26F2O4
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate
SMILESCCOc1cc(F)ccc1C(c1ccc(F)cc1OCC)C(C)OC(=O)CC
InChIInChI=1S/C22H26F2O4/c1-5-21(25)28-14(4)22(17-10-8-15(23)12-19(17)26-6-2)18-11-9-16(24)13-20(18)27-7-3/h8-14,22H,5-7H2,1-4H3
InChIKeyYZPOJBFRONENDA-UHFFFAOYSA-N
XLogP5.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-bis(5-fluoro-2-methoxyphenyl)propan-2-yl propanoate
CID 142299104
[(2S)-1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate
CID 158508229
1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate
CID 145114248
1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl propanoate
CID 145114351
1-(2-ethoxy-4-fluorophenyl)ethanone
CID 63067474
2-bromo-1-(2-ethoxy-5-fluorophenyl)propan-1-one
CID 134618705
methyl 2-[2-[1-(ethylamino)ethyl]-5-fluorophenoxy]acetate
CID 63066050
[(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463605
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylacetamide
CID 78932583
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-N,N-dimethylacetamide
CID 63366000
(2,4-difluorophenyl) propanoate
CID 18525986
2-[2-(1-aminoethyl)-5-fluorophenoxy]acetamide
CID 63066360

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate?
The IUPAC name of 1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate (CID 170226838) is 1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate.
What is the SMILES notation for 1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate?
The canonical SMILES for 1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate is CCOc1cc(F)ccc1C(c1ccc(F)cc1OCC)C(C)OC(=O)CC.
What is the InChIKey of 1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate?
The InChIKey is YZPOJBFRONENDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O4/c1-5-21(25)28-14(4)22(17-10-8-15(23)12-19(17)26-6-2)18-11-9-16(24)13-20(18)27-7-3/h8-14,22H,5-7H2,1-4H3.
What are the key properties of 1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate?
1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate has a molecular weight of 392.44 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl propanoate is sourced from PubChem (CID 170226838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).