2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid

C24H18F4O2 — CID 70178857

IUPAC2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESC=CCc1ccc(CCc2ccc(C(=O)O)c(F)c2-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C24H18F4O2/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-11-18(24(29)30)22(27)21(16)17-12-19(25)23(28)20(26)13-17/h2,4-7,10-13H,1,3,8-9H2,(H,29,30)
InChIKeyRDHFYRQVVUTQIU-UHFFFAOYSA-N
MW414.40 g/mol
LogP6.12
Rot. Bonds7

About 2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid

2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 70178857) has the molecular formula C24H18F4O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID70178857
Molecular FormulaC24H18F4O2
Molecular Weight414.40 g/mol
Exact Mass414.12
IUPAC Name2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESC=CCc1ccc(CCc2ccc(C(=O)O)c(F)c2-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C24H18F4O2/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-11-18(24(29)30)22(27)21(16)17-12-19(25)23(28)20(26)13-17/h2,4-7,10-13H,1,3,8-9H2,(H,29,30)
InChIKeyRDHFYRQVVUTQIU-UHFFFAOYSA-N
XLogP6.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178854
1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene
CID 122659421
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene
CID 69096700
3-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]phenol
CID 70498757
3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid
CID 67697446
2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178836
2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178301
2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410852
1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione
CID 67848404
bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate
CID 174815878
2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid
CID 139786123
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid (CID 70178857) is 2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid is C=CCc1ccc(CCc2ccc(C(=O)O)c(F)c2-c2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is RDHFYRQVVUTQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4O2/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-11-18(24(29)30)22(27)21(16)17-12-19(25)23(28)20(26)13-17/h2,4-7,10-13H,1,3,8-9H2,(H,29,30).
What are the key properties of 2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 414.40 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 70178857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).