(E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid

C28H22ClFN2O2 — CID 118007253

IUPAC(E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2Cl)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C28H22ClFN2O2/c29-23-7-2-1-6-21(23)27(18-4-3-5-18)26(19-11-8-17(9-12-19)10-15-25(33)34)20-13-14-24-22(16-20)28(30)32-31-24/h1-2,6-16,18H,3-5H2,(H,31,32)(H,33,34)/b15-10+,27-26+
InChIKeyNDKJCPFSKWQKDW-AUMJCACJSA-N
MW472.95 g/mol
LogP7.21
Rot. Bonds6

About (E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 118007253) has the molecular formula C28H22ClFN2O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID118007253
Molecular FormulaC28H22ClFN2O2
Molecular Weight472.95 g/mol
Exact Mass472.14
IUPAC Name(E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2Cl)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C28H22ClFN2O2/c29-23-7-2-1-6-21(23)27(18-4-3-5-18)26(19-11-8-17(9-12-19)10-15-25(33)34)20-13-14-24-22(16-20)28(30)32-31-24/h1-2,6-16,18H,3-5H2,(H,31,32)(H,33,34)/b15-10+,27-26+
InChIKeyNDKJCPFSKWQKDW-AUMJCACJSA-N
XLogP7.21
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (CID 118007253) is (E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2Cl)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is NDKJCPFSKWQKDW-AUMJCACJSA-N. The full InChI is InChI=1S/C28H22ClFN2O2/c29-23-7-2-1-6-21(23)27(18-4-3-5-18)26(19-11-8-17(9-12-19)10-15-25(33)34)20-13-14-24-22(16-20)28(30)32-31-24/h1-2,6-16,18H,3-5H2,(H,31,32)(H,33,34)/b15-10+,27-26+.
What are the key properties of (E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 472.95 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-chlorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118007253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).