3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid

C18H11F5O3 — CID 157474074

IUPAC3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)c1ccc(C=CC(=O)O)cc1)C1=CC(F)(F)C(F)C(F)=C1F
InChIInChI=1S/C18H11F5O3/c1-9(12-8-18(22,23)17(21)15(20)14(12)19)16(26)11-5-2-10(3-6-11)4-7-13(24)25/h2-8,17H,1H2,(H,24,25)
InChIKeyBVJMTKYNTGVUHH-UHFFFAOYSA-N
MW370.27 g/mol
LogP4.59
Rot. Bonds5

About 3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid

3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid (PubChem CID 157474074) has the molecular formula C18H11F5O3 and a molecular weight of 370.27 g/mol. Its IUPAC name is 3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid
PubChem CID157474074
Molecular FormulaC18H11F5O3
Molecular Weight370.27 g/mol
Exact Mass370.06
IUPAC Name3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)c1ccc(C=CC(=O)O)cc1)C1=CC(F)(F)C(F)C(F)=C1F
InChIInChI=1S/C18H11F5O3/c1-9(12-8-18(22,23)17(21)15(20)14(12)19)16(26)11-5-2-10(3-6-11)4-7-13(24)25/h2-8,17H,1H2,(H,24,25)
InChIKeyBVJMTKYNTGVUHH-UHFFFAOYSA-N
XLogP4.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
CID 143173271
(E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid
CID 18348041
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
CID 131855579
CID 131855579
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
(E)-3-[4-(2-phenylprop-2-enimidoyl)phenyl]prop-2-enoic acid
CID 143173285
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
3-[4-[(2,2-dimethylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 79870096
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid (CID 157474074) is 3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid is C=C(C(=O)c1ccc(C=CC(=O)O)cc1)C1=CC(F)(F)C(F)C(F)=C1F.
What is the InChIKey of 3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid?
The InChIKey is BVJMTKYNTGVUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5O3/c1-9(12-8-18(22,23)17(21)15(20)14(12)19)16(26)11-5-2-10(3-6-11)4-7-13(24)25/h2-8,17H,1H2,(H,24,25).
What are the key properties of 3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid?
3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid has a molecular weight of 370.27 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 157474074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).