3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid

C23H18F6O4 — CID 139984810

IUPAC3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(=O)O)cc(C(c2cc(CC=C)cc(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C23H18F6O4/c1-3-5-13-7-15(19(30)31)11-17(9-13)21(22(24,25)26,23(27,28)29)18-10-14(6-4-2)8-16(12-18)20(32)33/h3-4,7-12H,1-2,5-6H2,(H,30,31)(H,32,33)
InChIKeyCEWMWUATBTZRTJ-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.95
Rot. Bonds8

About 3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid

3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid (PubChem CID 139984810) has the molecular formula C23H18F6O4 and a molecular weight of 472.38 g/mol. Its IUPAC name is 3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid
PubChem CID139984810
Molecular FormulaC23H18F6O4
Molecular Weight472.38 g/mol
Exact Mass472.11
IUPAC Name3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(=O)O)cc(C(c2cc(CC=C)cc(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C23H18F6O4/c1-3-5-13-7-15(19(30)31)11-17(9-13)21(22(24,25)26,23(27,28)29)18-10-14(6-4-2)8-16(12-18)20(32)33/h3-4,7-12H,1-2,5-6H2,(H,30,31)(H,32,33)
InChIKeyCEWMWUATBTZRTJ-UHFFFAOYSA-N
XLogP5.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 22022689
4,6,8-tris(prop-2-enyl)naphthalene-2-carboxylic acid
CID 139984859
3,5-difluoro-4-prop-2-enylbenzoic acid
CID 13075320
3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid
CID 69174423
3,4,5-tris(prop-2-enyl)benzoic acid
CID 69493065
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid
CID 129167026
4-prop-2-enyl-1H-pyrrole-2-carboxylic acid
CID 67809027
3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid
CID 67697446
[1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-trimethylsilyloxypropan-2-yl)-5-prop-2-enylphenyl]propan-2-yl]oxy-trimethylsilane
CID 101241741
2,6-dimethoxy-4-prop-2-enylbenzoic acid
CID 175319982
3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid
CID 66818587

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid?
The IUPAC name of 3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid (CID 139984810) is 3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid.
What is the SMILES notation for 3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid?
The canonical SMILES for 3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid is C=CCc1cc(C(=O)O)cc(C(c2cc(CC=C)cc(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid?
The InChIKey is CEWMWUATBTZRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6O4/c1-3-5-13-7-15(19(30)31)11-17(9-13)21(22(24,25)26,23(27,28)29)18-10-14(6-4-2)8-16(12-18)20(32)33/h3-4,7-12H,1-2,5-6H2,(H,30,31)(H,32,33).
What are the key properties of 3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid?
3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid has a molecular weight of 472.38 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid is sourced from PubChem (CID 139984810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).