(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid

C28H20Cl2N2O2 — CID 138534369

IUPAC(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1ccc(Cl)cc1C#N
InChIInChI=1S/C28H20Cl2N2O2/c1-2-21(22-13-12-20(29)15-19(22)16-31)26(18-10-7-17(8-11-18)9-14-25(33)34)28-27(30)23-5-3-4-6-24(23)32-28/h3-15,32H,2H2,1H3,(H,33,34)/b14-9+,26-21+
InChIKeyOYBXSWKPRAMQDK-QARSQNMTSA-N
MW487.39 g/mol
LogP7.81
Rot. Bonds6

About (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 138534369) has the molecular formula C28H20Cl2N2O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID138534369
Molecular FormulaC28H20Cl2N2O2
Molecular Weight487.39 g/mol
Exact Mass486.09
IUPAC Name(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1ccc(Cl)cc1C#N
InChIInChI=1S/C28H20Cl2N2O2/c1-2-21(22-13-12-20(29)15-19(22)16-31)26(18-10-7-17(8-11-18)9-14-25(33)34)28-27(30)23-5-3-4-6-24(23)32-28/h3-15,32H,2H2,1H3,(H,33,34)/b14-9+,26-21+
InChIKeyOYBXSWKPRAMQDK-QARSQNMTSA-N
XLogP7.81
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 57.81
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)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 138534369) is (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1ccc(Cl)cc1C#N.
What is the InChIKey of (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is OYBXSWKPRAMQDK-QARSQNMTSA-N. The full InChI is InChI=1S/C28H20Cl2N2O2/c1-2-21(22-13-12-20(29)15-19(22)16-31)26(18-10-7-17(8-11-18)9-14-25(33)34)28-27(30)23-5-3-4-6-24(23)32-28/h3-15,32H,2H2,1H3,(H,33,34)/b14-9+,26-21+.
What are the key properties of (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 487.39 g/mol, XLogP of 7.81, 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)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 138534369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).