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

C29H24F2N2O3 — CID 71747700

IUPAC(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(F)c1
InChIInChI=1S/C29H24F2N2O3/c1-36-21-11-12-22(24(30)16-21)28(18-3-2-4-18)27(19-8-5-17(6-9-19)7-14-26(34)35)20-10-13-25-23(15-20)29(31)33-32-25/h5-16,18H,2-4H2,1H3,(H,32,33)(H,34,35)/b14-7+,28-27+
InChIKeyALRDGMFYYBOLRA-IELKENRMSA-N
MW486.52 g/mol
LogP6.71
Rot. Bonds7

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

(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71747700) has the molecular formula C29H24F2N2O3 and a molecular weight of 486.52 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID71747700
Molecular FormulaC29H24F2N2O3
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(F)c1
InChIInChI=1S/C29H24F2N2O3/c1-36-21-11-12-22(24(30)16-21)28(18-3-2-4-18)27(19-8-5-17(6-9-19)7-14-26(34)35)20-10-13-25-23(15-20)29(31)33-32-25/h5-16,18H,2-4H2,1H3,(H,32,33)(H,34,35)/b14-7+,28-27+
InChIKeyALRDGMFYYBOLRA-IELKENRMSA-N
XLogP6.71
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.71
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid (CID 71747700) is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid is COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(F)c1.
What is the InChIKey of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is ALRDGMFYYBOLRA-IELKENRMSA-N. The full InChI is InChI=1S/C29H24F2N2O3/c1-36-21-11-12-22(24(30)16-21)28(18-3-2-4-18)27(19-8-5-17(6-9-19)7-14-26(34)35)20-10-13-25-23(15-20)29(31)33-32-25/h5-16,18H,2-4H2,1H3,(H,32,33)(H,34,35)/b14-7+,28-27+.
What are the key properties of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 486.52 g/mol, XLogP of 6.71, 7 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-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71747700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).