3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid

C18H17F2NO3 — CID 67567858

IUPAC3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(F)c(Oc2cccc(N(C)C)c2)c(F)c1)C(=O)O
InChIInChI=1S/C18H17F2NO3/c1-11(18(22)23)7-12-8-15(19)17(16(20)9-12)24-14-6-4-5-13(10-14)21(2)3/h4-10H,1-3H3,(H,22,23)
InChIKeyUKCKEVADDBGTIP-UHFFFAOYSA-N
MW333.33 g/mol
LogP4.31
Rot. Bonds5

About 3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid

3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid (PubChem CID 67567858) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid
PubChem CID67567858
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(F)c(Oc2cccc(N(C)C)c2)c(F)c1)C(=O)O
InChIInChI=1S/C18H17F2NO3/c1-11(18(22)23)7-12-8-15(19)17(16(20)9-12)24-14-6-4-5-13(10-14)21(2)3/h4-10H,1-3H3,(H,22,23)
InChIKeyUKCKEVADDBGTIP-UHFFFAOYSA-N
XLogP4.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline
CID 107088145
3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid
CID 67455504
N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide
CID 146029241
3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 104629531
(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate
CID 158440424
ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol
CID 159932438
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
CID 107540723
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enoic acid
CID 131513172
(E)-3-[3-(2-fluorophenyl)phenyl]-2-methylprop-2-enoic acid
CID 170873482
(E)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enoic acid
CID 55255383
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 61229870

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid (CID 67567858) is 3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid is CC(=Cc1cc(F)c(Oc2cccc(N(C)C)c2)c(F)c1)C(=O)O.
What is the InChIKey of 3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid?
The InChIKey is UKCKEVADDBGTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-11(18(22)23)7-12-8-15(19)17(16(20)9-12)24-14-6-4-5-13(10-14)21(2)3/h4-10H,1-3H3,(H,22,23).
What are the key properties of 3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid?
3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 333.33 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67567858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).