3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid

C30H23ClFNO2S — CID 123139458

IUPAC3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccc(F)cc2Cl)C2CCC2)c2ccc(-c3cncs3)cc2)cc1
InChIInChI=1S/C30H23ClFNO2S/c31-26-16-24(32)13-14-25(26)30(21-2-1-3-21)29(22-7-4-19(5-8-22)6-15-28(34)35)23-11-9-20(10-12-23)27-17-33-18-36-27/h4-18,21H,1-3H2,(H,34,35)
InChIKeyFMYNYRJYFUCNJA-UHFFFAOYSA-N
MW516.04 g/mol
LogP8.46
Rot. Bonds7

About 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid

3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 123139458) has the molecular formula C30H23ClFNO2S and a molecular weight of 516.04 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
PubChem CID123139458
Molecular FormulaC30H23ClFNO2S
Molecular Weight516.04 g/mol
Exact Mass515.11
IUPAC Name3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccc(F)cc2Cl)C2CCC2)c2ccc(-c3cncs3)cc2)cc1
InChIInChI=1S/C30H23ClFNO2S/c31-26-16-24(32)13-14-25(26)30(21-2-1-3-21)29(22-7-4-19(5-8-22)6-15-28(34)35)23-11-9-20(10-12-23)27-17-33-18-36-27/h4-18,21H,1-3H2,(H,34,35)
InChIKeyFMYNYRJYFUCNJA-UHFFFAOYSA-N
XLogP8.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(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
tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate
CID 123589088
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid
CID 123656590
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 66806658
3-[4-[2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66803124
(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-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-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71747517
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 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) is 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=C(c2ccc(F)cc2Cl)C2CCC2)c2ccc(-c3cncs3)cc2)cc1.
What is the InChIKey of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is FMYNYRJYFUCNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFNO2S/c31-26-16-24(32)13-14-25(26)30(21-2-1-3-21)29(22-7-4-19(5-8-22)6-15-28(34)35)23-11-9-20(10-12-23)27-17-33-18-36-27/h4-18,21H,1-3H2,(H,34,35).
What are the key properties of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 516.04 g/mol, XLogP of 8.46, 7 rotatable bonds, 1 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-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123139458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).