2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid

C21H16F4O4 — CID 175151149

IUPAC2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(F)cc(C(C)(C)c2cc(F)c(C(=C)C(=O)O)c(F)c2)cc1F
InChIInChI=1S/C21H16F4O4/c1-9(19(26)27)17-13(22)5-11(6-14(17)23)21(3,4)12-7-15(24)18(16(25)8-12)10(2)20(28)29/h5-8H,1-2H2,3-4H3,(H,26,27)(H,28,29)
InChIKeyIVUBCHMOHYACKD-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.76
Rot. Bonds6

About 2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid

2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid (PubChem CID 175151149) has the molecular formula C21H16F4O4 and a molecular weight of 408.35 g/mol. Its IUPAC name is 2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid
PubChem CID175151149
Molecular FormulaC21H16F4O4
Molecular Weight408.35 g/mol
Exact Mass408.10
IUPAC Name2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(F)cc(C(C)(C)c2cc(F)c(C(=C)C(=O)O)c(F)c2)cc1F
InChIInChI=1S/C21H16F4O4/c1-9(19(26)27)17-13(22)5-11(6-14(17)23)21(3,4)12-7-15(24)18(16(25)8-12)10(2)20(28)29/h5-8H,1-2H2,3-4H3,(H,26,27)(H,28,29)
InChIKeyIVUBCHMOHYACKD-UHFFFAOYSA-N
XLogP4.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-tert-butyl-6-fluorobenzoic acid
CID 122603855
2-(2,4,6-trifluorophenyl)prop-2-enamide
CID 142441728
2-(2,4,6-triiodophenyl)prop-2-enoic acid
CID 67368303
2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid
CID 117367150
[4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate
CID 22572234
2-(3,4-difluorophenyl)-2-hydroxypropanoic acid
CID 61237250
2-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 82281962
2-[4-[2-[3,5-difluoro-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-2,6-difluorophenoxy]ethanol
CID 139831995
[4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate
CID 59739180
2-(7-fluoro-2-methoxyquinolin-8-yl)prop-2-enoic acid
CID 68531415
2-(4-fluoro-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 175964805
3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid
CID 13059984

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid (CID 175151149) is 2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid is C=C(C(=O)O)c1c(F)cc(C(C)(C)c2cc(F)c(C(=C)C(=O)O)c(F)c2)cc1F.
What is the InChIKey of 2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid?
The InChIKey is IVUBCHMOHYACKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4O4/c1-9(19(26)27)17-13(22)5-11(6-14(17)23)21(3,4)12-7-15(24)18(16(25)8-12)10(2)20(28)29/h5-8H,1-2H2,3-4H3,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid?
2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid has a molecular weight of 408.35 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(1-carboxyethenyl)-3,5-difluorophenyl]propan-2-yl]-2,6-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 175151149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).