2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol

C23H30ClF2NO4 — CID 71494433

IUPAC2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol
SMILESCC(C)(Oc1ccc(C(F)(F)c2ccc(Cl)cc2)cc1)C(=O)O.CCN(CC)CCO
InChIInChI=1S/C17H15ClF2O3.C6H15NO/c1-16(2,15(21)22)23-14-9-5-12(6-10-14)17(19,20)11-3-7-13(18)8-4-11;1-3-7(4-2)5-6-8/h3-10H,1-2H3,(H,21,22);8H,3-6H2,1-2H3
InChIKeyUMJKNRIATREYNT-UHFFFAOYSA-N
MW457.95 g/mol
LogP5.04
Rot. Bonds9

About 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol

2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol (PubChem CID 71494433) has the molecular formula C23H30ClF2NO4 and a molecular weight of 457.95 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol
PubChem CID71494433
Molecular FormulaC23H30ClF2NO4
Molecular Weight457.95 g/mol
Exact Mass457.18
IUPAC Name2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol
SMILESCC(C)(Oc1ccc(C(F)(F)c2ccc(Cl)cc2)cc1)C(=O)O.CCN(CC)CCO
InChIInChI=1S/C17H15ClF2O3.C6H15NO/c1-16(2,15(21)22)23-14-9-5-12(6-10-14)17(19,20)11-3-7-13(18)8-4-11;1-3-7(4-2)5-6-8/h3-10H,1-2H3,(H,21,22);8H,3-6H2,1-2H3
InChIKeyUMJKNRIATREYNT-UHFFFAOYSA-N
XLogP5.04
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol
CID 71494567
CID 131878857
CID 131878857
4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride
CID 21150232
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
2-(4-chlorophenoxy)-N-(2-hydroxyethyl)-2-methyl-N-propan-2-ylpropanamide
CID 43573477
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-[3-(4-chlorophenoxy)propyl-ethylamino]ethanol
CID 60685925
2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 160866166
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol?
The IUPAC name of 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol (CID 71494433) is 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol is CC(C)(Oc1ccc(C(F)(F)c2ccc(Cl)cc2)cc1)C(=O)O.CCN(CC)CCO.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol?
The InChIKey is UMJKNRIATREYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2O3.C6H15NO/c1-16(2,15(21)22)23-14-9-5-12(6-10-14)17(19,20)11-3-7-13(18)8-4-11;1-3-7(4-2)5-6-8/h3-10H,1-2H3,(H,21,22);8H,3-6H2,1-2H3.
What are the key properties of 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol?
2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol has a molecular weight of 457.95 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol is sourced from PubChem (CID 71494433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).