(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium

C43H51ClFN3O3 — CID 140872925

IUPAC(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC/C(=C(/c1ccc(/C=C/C(=O)[O-])cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C31H28ClFN2O3.C12H23N/c1-2-25(26-13-12-24(33)18-27(26)32)31(21-9-6-20(7-10-21)8-15-30(36)37)22-11-14-28-23(17-22)19-34-35(28)29-5-3-4-16-38-29;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-15,17-19,29H,2-5,16H2,1H3,(H,36,37);11-13H,1-10H2/b15-8+,31-25+;
InChIKeyKJDRFYPLQFPTKO-UIPNKLPCSA-N
MW712.35 g/mol
LogP8.88
Rot. Bonds9

About (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium (PubChem CID 140872925) has the molecular formula C43H51ClFN3O3 and a molecular weight of 712.35 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium
PubChem CID140872925
Molecular FormulaC43H51ClFN3O3
Molecular Weight712.35 g/mol
Exact Mass711.36
IUPAC Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC/C(=C(/c1ccc(/C=C/C(=O)[O-])cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C31H28ClFN2O3.C12H23N/c1-2-25(26-13-12-24(33)18-27(26)32)31(21-9-6-20(7-10-21)8-15-30(36)37)22-11-14-28-23(17-22)19-34-35(28)29-5-3-4-16-38-29;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-15,17-19,29H,2-5,16H2,1H3,(H,36,37);11-13H,1-10H2/b15-8+,31-25+;
InChIKeyKJDRFYPLQFPTKO-UIPNKLPCSA-N
XLogP8.88
TPSA83.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.35
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium (CID 140872925) is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium is C1CCC([NH2+]C2CCCCC2)CC1.CC/C(=C(/c1ccc(/C=C/C(=O)[O-])cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium?
The InChIKey is KJDRFYPLQFPTKO-UIPNKLPCSA-N. The full InChI is InChI=1S/C31H28ClFN2O3.C12H23N/c1-2-25(26-13-12-24(33)18-27(26)32)31(21-9-6-20(7-10-21)8-15-30(36)37)22-11-14-28-23(17-22)19-34-35(28)29-5-3-4-16-38-29;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-15,17-19,29H,2-5,16H2,1H3,(H,36,37);11-13H,1-10H2/b15-8+,31-25+;.
What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium?
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium has a molecular weight of 712.35 g/mol, XLogP of 8.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate;dicyclohexylazanium is sourced from PubChem (CID 140872925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).