2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene

C25H37FO3 — CID 177172096

IUPAC2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene
SMILESCCOCc1cc(C(C)C)ccc1F.CCOc1ccc(C(C)C)c(OCC)c1
InChIInChI=1S/C13H20O2.C12H17FO/c1-5-14-11-7-8-12(10(3)4)13(9-11)15-6-2;1-4-14-8-11-7-10(9(2)3)5-6-12(11)13/h7-10H,5-6H2,1-4H3;5-7,9H,4,8H2,1-3H3
InChIKeyFACNRVAEWUNZHF-UHFFFAOYSA-N
MW404.57 g/mol
LogP7.09
Rot. Bonds9

About 2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene

2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene (PubChem CID 177172096) has the molecular formula C25H37FO3 and a molecular weight of 404.57 g/mol. Its IUPAC name is 2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene
PubChem CID177172096
Molecular FormulaC25H37FO3
Molecular Weight404.57 g/mol
Exact Mass404.27
IUPAC Name2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene
SMILESCCOCc1cc(C(C)C)ccc1F.CCOc1ccc(C(C)C)c(OCC)c1
InChIInChI=1S/C13H20O2.C12H17FO/c1-5-14-11-7-8-12(10(3)4)13(9-11)15-6-2;1-4-14-8-11-7-10(9(2)3)5-6-12(11)13/h7-10H,5-6H2,1-4H3;5-7,9H,4,8H2,1-3H3
InChIKeyFACNRVAEWUNZHF-UHFFFAOYSA-N
XLogP7.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethoxy-2-methoxy-1-propan-2-ylbenzene
CID 176811601
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CID 60861720
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CID 129196403
3-ethoxy-2,6-di(propan-2-yl)naphthalene
CID 176586684
2,4-diethoxy-1-propan-2-ylbenzene;1-methyl-2-propan-2-ylimidazole
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CID 117285738
2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-ethoxyaniline
CID 25004056
1-(4-ethoxy-2-fluorophenyl)propan-2-amine
CID 55254145
(1R)-1-(3-ethoxy-4-fluorophenyl)ethanol
CID 97294338
2-[(2-ethoxy-4-propan-2-ylphenyl)methoxy]acetamide
CID 165397261
4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
CID 63530478
2-[(5-bromo-2-fluorophenyl)methoxy]-1-methyl-4-propan-2-ylbenzene
CID 81005014

Frequently Asked Questions

What is the IUPAC name of 2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene?
The IUPAC name of 2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene (CID 177172096) is 2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene.
What is the SMILES notation for 2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene?
The canonical SMILES for 2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene is CCOCc1cc(C(C)C)ccc1F.CCOc1ccc(C(C)C)c(OCC)c1.
What is the InChIKey of 2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene?
The InChIKey is FACNRVAEWUNZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2.C12H17FO/c1-5-14-11-7-8-12(10(3)4)13(9-11)15-6-2;1-4-14-8-11-7-10(9(2)3)5-6-12(11)13/h7-10H,5-6H2,1-4H3;5-7,9H,4,8H2,1-3H3.
What are the key properties of 2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene?
2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene has a molecular weight of 404.57 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethoxy-1-propan-2-ylbenzene;2-(ethoxymethyl)-1-fluoro-4-propan-2-ylbenzene is sourced from PubChem (CID 177172096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).