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

C30H27FN2O3 — CID 71747698

IUPAC(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(C)c1
InChIInChI=1S/C30H27FN2O3/c1-18-16-23(36-2)12-13-24(18)29(20-4-3-5-20)28(21-9-6-19(7-10-21)8-15-27(34)35)22-11-14-26-25(17-22)30(31)33-32-26/h6-17,20H,3-5H2,1-2H3,(H,32,33)(H,34,35)/b15-8+,29-28+
InChIKeyARBNVNOUVJDXDP-XYVLSPOTSA-N
MW482.56 g/mol
LogP6.88
Rot. Bonds7

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

(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71747698) has the molecular formula C30H27FN2O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID71747698
Molecular FormulaC30H27FN2O3
Molecular Weight482.56 g/mol
Exact Mass482.20
IUPAC Name(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(C)c1
InChIInChI=1S/C30H27FN2O3/c1-18-16-23(36-2)12-13-24(18)29(20-4-3-5-20)28(21-9-6-19(7-10-21)8-15-27(34)35)22-11-14-26-25(17-22)30(31)33-32-26/h6-17,20H,3-5H2,1-2H3,(H,32,33)(H,34,35)/b15-8+,29-28+
InChIKeyARBNVNOUVJDXDP-XYVLSPOTSA-N
XLogP6.88
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 56.88
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-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid (CID 71747698) is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)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-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid is COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(C)c1.
What is the InChIKey of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is ARBNVNOUVJDXDP-XYVLSPOTSA-N. The full InChI is InChI=1S/C30H27FN2O3/c1-18-16-23(36-2)12-13-24(18)29(20-4-3-5-20)28(21-9-6-19(7-10-21)8-15-27(34)35)22-11-14-26-25(17-22)30(31)33-32-26/h6-17,20H,3-5H2,1-2H3,(H,32,33)(H,34,35)/b15-8+,29-28+.
What are the key properties of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 482.56 g/mol, XLogP of 6.88, 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-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71747698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).