(E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

C30H20ClFN4O2 — CID 123311849

About (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (PubChem CID 123311849) has the molecular formula C30H20ClFN4O2 and a molecular weight of 522.97 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 123311849
• Molecular Formula: C30H20ClFN4O2
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.13
• IUPAC Name: (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
• SMILES: [C-]#[N+]c1cc(Cl)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2n[nH]c(F)c2c1C#N)C1CCC1
• InChI: InChI=1S/C30H20ClFN4O2/c1-34-25-15-20(31)10-11-22(25)28(18-3-2-4-18)27(19-8-5-17(6-9-19)7-14-26(37)38)21-12-13-24-29(23(21)16-33)30(32)36-35-24/h5-15,18H,2-4H2,(H,35,36)(H,37,38)/b14-7+,28-27+
• InChIKey: STJOLEJQMSEGRT-IELKENRMSA-N
• XLogP: 7.63
• TPSA: 94.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (CID 123311849) is (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is [C-]#[N+]c1cc(Cl)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2n[nH]c(F)c2c1C#N)C1CCC1.

What is the InChIKey of (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

The InChIKey is STJOLEJQMSEGRT-IELKENRMSA-N. The full InChI is InChI=1S/C30H20ClFN4O2/c1-34-25-15-20(31)10-11-22(25)28(18-3-2-4-18)27(19-8-5-17(6-9-19)7-14-26(37)38)21-12-13-24-29(23(21)16-33)30(32)36-35-24/h5-15,18H,2-4H2,(H,35,36)(H,37,38)/b14-7+,28-27+.

What are the key properties of (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 522.97 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123311849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).