1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one

C23H35FO3 — CID 118283673

IUPAC1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one
SMILESCCCCCC1CCC(CCCC(=O)c2ccc(OCC)c(F)c2C)OC1
InChIInChI=1S/C23H35FO3/c1-4-6-7-9-18-12-13-19(27-16-18)10-8-11-21(25)20-14-15-22(26-5-2)23(24)17(20)3/h14-15,18-19H,4-13,16H2,1-3H3
InChIKeyPFCQFCYFKSPOFW-UHFFFAOYSA-N
MW378.53 g/mol
LogP6.26
Rot. Bonds11

About 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one

1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one (PubChem CID 118283673) has the molecular formula C23H35FO3 and a molecular weight of 378.53 g/mol. Its IUPAC name is 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one
PubChem CID118283673
Molecular FormulaC23H35FO3
Molecular Weight378.53 g/mol
Exact Mass378.26
IUPAC Name1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one
SMILESCCCCCC1CCC(CCCC(=O)c2ccc(OCC)c(F)c2C)OC1
InChIInChI=1S/C23H35FO3/c1-4-6-7-9-18-12-13-19(27-16-18)10-8-11-21(25)20-14-15-22(26-5-2)23(24)17(20)3/h14-15,18-19H,4-13,16H2,1-3H3
InChIKeyPFCQFCYFKSPOFW-UHFFFAOYSA-N
XLogP6.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone
CID 118283724
1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one
CID 118283756
1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one
CID 118287112
1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one
CID 118287222
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one
CID 118283746
5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane
CID 134273710
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
1-[3-fluoro-2-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118283761
1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone
CID 118287213
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-(4-propylcyclohexyl)methanone
CID 118287310
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one?
The IUPAC name of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one (CID 118283673) is 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one.
What is the SMILES notation for 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one?
The canonical SMILES for 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one is CCCCCC1CCC(CCCC(=O)c2ccc(OCC)c(F)c2C)OC1.
What is the InChIKey of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one?
The InChIKey is PFCQFCYFKSPOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FO3/c1-4-6-7-9-18-12-13-19(27-16-18)10-8-11-21(25)20-14-15-22(26-5-2)23(24)17(20)3/h14-15,18-19H,4-13,16H2,1-3H3.
What are the key properties of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one?
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one has a molecular weight of 378.53 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one is sourced from PubChem (CID 118283673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).