3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid

C29H22ClFO4 — CID 123656590

IUPAC3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccc(F)cc2Cl)C2CCC2)c2coc3c(O)cccc23)cc1
InChIInChI=1S/C29H22ClFO4/c30-24-15-20(31)12-13-22(24)27(18-3-1-4-18)28(19-10-7-17(8-11-19)9-14-26(33)34)23-16-35-29-21(23)5-2-6-25(29)32/h2,5-16,18,32H,1,3-4H2,(H,33,34)
InChIKeyRCJSVRVDZGLLKH-UHFFFAOYSA-N
MW488.94 g/mol
LogP7.79
Rot. Bonds6

About 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid

3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 123656590) has the molecular formula C29H22ClFO4 and a molecular weight of 488.94 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID123656590
Molecular FormulaC29H22ClFO4
Molecular Weight488.94 g/mol
Exact Mass488.12
IUPAC Name3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccc(F)cc2Cl)C2CCC2)c2coc3c(O)cccc23)cc1
InChIInChI=1S/C29H22ClFO4/c30-24-15-20(31)12-13-22(24)27(18-3-1-4-18)28(19-10-7-17(8-11-19)9-14-26(33)34)23-16-35-29-21(23)5-2-6-25(29)32/h2,5-16,18,32H,1,3-4H2,(H,33,34)
InChIKeyRCJSVRVDZGLLKH-UHFFFAOYSA-N
XLogP7.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]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

3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66793385
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 123139458
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 86270524
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 86270613
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid
CID 126657734
3-[4-[2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66803124
3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
CID 123785044
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 71746462
(E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71747517
3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
CID 123553446
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 66806658
(E)-N'-amino-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enimidamide
CID 144718279

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid (CID 123656590) is 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=C(c2ccc(F)cc2Cl)C2CCC2)c2coc3c(O)cccc23)cc1.
What is the InChIKey of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is RCJSVRVDZGLLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFO4/c30-24-15-20(31)12-13-22(24)27(18-3-1-4-18)28(19-10-7-17(8-11-19)9-14-26(33)34)23-16-35-29-21(23)5-2-6-25(29)32/h2,5-16,18,32H,1,3-4H2,(H,33,34).
What are the key properties of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid?
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 488.94 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123656590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).