(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid

C27H24N2O2 — CID 56940801

IUPAC(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1C
InChIInChI=1S/C27H24N2O2/c1-3-23(24-7-5-4-6-18(24)2)27(21-13-14-25-22(16-21)17-28-29-25)20-11-8-19(9-12-20)10-15-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b15-10+,27-23+
InChIKeyOWILQQLRRDHHNQ-USWLQZPQSA-N
MW408.50 g/mol
LogP6.34
Rot. Bonds6

About (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56940801) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID56940801
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1C
InChIInChI=1S/C27H24N2O2/c1-3-23(24-7-5-4-6-18(24)2)27(21-13-14-25-22(16-21)17-28-29-25)20-11-8-19(9-12-20)10-15-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b15-10+,27-23+
InChIKeyOWILQQLRRDHHNQ-USWLQZPQSA-N
XLogP6.34
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.34
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)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 56940801) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1C.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is OWILQQLRRDHHNQ-USWLQZPQSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-3-23(24-7-5-4-6-18(24)2)27(21-13-14-25-22(16-21)17-28-29-25)20-11-8-19(9-12-20)10-15-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b15-10+,27-23+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 408.50 g/mol, XLogP of 6.34, 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)-1-(1H-indazol-5-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56940801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).