1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone

C34H34F2O8 — CID 144606938

IUPAC1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone
SMILESCCCc1cc(C(=O)COc2cccc(F)c2)c(O)cc1O.CCCc1cc(C(=O)COc2ccccc2F)c(O)cc1O
InChIInChI=1S/2C17H17FO4/c1-2-5-11-8-12(15(20)9-14(11)19)16(21)10-22-17-7-4-3-6-13(17)18;1-2-4-11-7-14(16(20)9-15(11)19)17(21)10-22-13-6-3-5-12(18)8-13/h3-4,6-9,19-20H,2,5,10H2,1H3;3,5-9,19-20H,2,4,10H2,1H3
InChIKeyOEVKTSWMMHIQOU-UHFFFAOYSA-N
MW608.63 g/mol
LogP6.90
Rot. Bonds12

About 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone

1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone (PubChem CID 144606938) has the molecular formula C34H34F2O8 and a molecular weight of 608.63 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone
PubChem CID144606938
Molecular FormulaC34H34F2O8
Molecular Weight608.63 g/mol
Exact Mass608.22
IUPAC Name1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone
SMILESCCCc1cc(C(=O)COc2cccc(F)c2)c(O)cc1O.CCCc1cc(C(=O)COc2ccccc2F)c(O)cc1O
InChIInChI=1S/2C17H17FO4/c1-2-5-11-8-12(15(20)9-14(11)19)16(21)10-22-17-7-4-3-6-13(17)18;1-2-4-11-7-14(16(20)9-15(11)19)17(21)10-22-13-6-3-5-12(18)8-13/h3-4,6-9,19-20H,2,5,10H2,1H3;3,5-9,19-20H,2,4,10H2,1H3
InChIKeyOEVKTSWMMHIQOU-UHFFFAOYSA-N
XLogP6.90
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,5-difluorophenoxy)-1-(5-ethyl-2,4-dihydroxyphenyl)ethanone
CID 118401844
2-(2,4-difluorophenoxy)-1-(2,4-dihydroxy-5-methylphenyl)ethanone
CID 118401895
2-[2-(5-ethyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoic acid
CID 118401850
1-(5-ethyl-2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethanone
CID 886154
2-(2,5-difluorophenoxy)-1-(2-fluorophenyl)ethanone
CID 63269522
1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
CID 144606931
2-(2,5-difluorophenoxy)-1-(2-ethoxyphenyl)ethanone
CID 63269700
2-(2,5-difluorophenoxy)-1-(2-methylphenyl)ethanone
CID 55169275
2-(3-ethylphenoxy)ethyl 2-(2-fluorophenoxy)acetate
CID 55316441
1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-propan-2-ylphenoxy)ethanone
CID 118400411
1-(2,5-dichlorophenyl)-2-(2-fluorophenoxy)ethanone
CID 43412967
2-(3-chlorophenoxy)-1-(2,4-difluorophenyl)ethanone
CID 60656400

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone?
The IUPAC name of 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone (CID 144606938) is 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone.
What is the SMILES notation for 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone?
The canonical SMILES for 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone is CCCc1cc(C(=O)COc2cccc(F)c2)c(O)cc1O.CCCc1cc(C(=O)COc2ccccc2F)c(O)cc1O.
What is the InChIKey of 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone?
The InChIKey is OEVKTSWMMHIQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17FO4/c1-2-5-11-8-12(15(20)9-14(11)19)16(21)10-22-17-7-4-3-6-13(17)18;1-2-4-11-7-14(16(20)9-15(11)19)17(21)10-22-13-6-3-5-12(18)8-13/h3-4,6-9,19-20H,2,5,10H2,1H3;3,5-9,19-20H,2,4,10H2,1H3.
What are the key properties of 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone?
1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone has a molecular weight of 608.63 g/mol, XLogP of 6.90, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-fluorophenoxy)ethanone;1-(2,4-dihydroxy-5-propylphenyl)-2-(3-fluorophenoxy)ethanone is sourced from PubChem (CID 144606938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).