(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

C27H22ClFN2O2 — CID 66793358

IUPAC(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C27H22ClFN2O2/c1-3-22(23-11-10-21(29)15-24(23)28)27(18-7-4-17(5-8-18)6-13-26(32)33)19-9-12-25-20(14-19)16-30-31(25)2/h4-16H,3H2,1-2H3,(H,32,33)/b13-6+,27-22+
InChIKeyUQXKOQGOAQVMOE-LPOJXSLPSA-N
MW460.94 g/mol
LogP6.83
Rot. Bonds6

About (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793358) has the molecular formula C27H22ClFN2O2 and a molecular weight of 460.94 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66793358
Molecular FormulaC27H22ClFN2O2
Molecular Weight460.94 g/mol
Exact Mass460.14
IUPAC Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C27H22ClFN2O2/c1-3-22(23-11-10-21(29)15-24(23)28)27(18-7-4-17(5-8-18)6-13-26(32)33)19-9-12-25-20(14-19)16-30-31(25)2/h4-16H,3H2,1-2H3,(H,32,33)/b13-6+,27-22+
InChIKeyUQXKOQGOAQVMOE-LPOJXSLPSA-N
XLogP6.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 56.83
H-Bond Donors ≤ 51
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-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66793358) is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C)c1)c1ccc(F)cc1Cl.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is UQXKOQGOAQVMOE-LPOJXSLPSA-N. The full InChI is InChI=1S/C27H22ClFN2O2/c1-3-22(23-11-10-21(29)15-24(23)28)27(18-7-4-17(5-8-18)6-13-26(32)33)19-9-12-25-20(14-19)16-30-31(25)2/h4-16H,3H2,1-2H3,(H,32,33)/b13-6+,27-22+.
What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 460.94 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).