(E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one

C27H19Cl2NO — CID 166593554

IUPAC(E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one
SMILESCc1nc2ccccc2c(/C=C/c2ccc(Cl)cc2)c1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C27H19Cl2NO/c1-18-27(26(31)17-11-20-8-14-22(29)15-9-20)24(23-4-2-3-5-25(23)30-18)16-10-19-6-12-21(28)13-7-19/h2-17H,1H3/b16-10+,17-11+
InChIKeyRSXRKHAKLBWRAG-OTYYAQKOSA-N
MW444.36 g/mol
LogP7.92
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one (PubChem CID 166593554) has the molecular formula C27H19Cl2NO and a molecular weight of 444.36 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one
PubChem CID166593554
Molecular FormulaC27H19Cl2NO
Molecular Weight444.36 g/mol
Exact Mass443.08
IUPAC Name(E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one
SMILESCc1nc2ccccc2c(/C=C/c2ccc(Cl)cc2)c1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C27H19Cl2NO/c1-18-27(26(31)17-11-20-8-14-22(29)15-9-20)24(23-4-2-3-5-25(23)30-18)16-10-19-6-12-21(28)13-7-19/h2-17H,1H3/b16-10+,17-11+
InChIKeyRSXRKHAKLBWRAG-OTYYAQKOSA-N
XLogP7.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one (CID 166593554) is (E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one is Cc1nc2ccccc2c(/C=C/c2ccc(Cl)cc2)c1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one?
The InChIKey is RSXRKHAKLBWRAG-OTYYAQKOSA-N. The full InChI is InChI=1S/C27H19Cl2NO/c1-18-27(26(31)17-11-20-8-14-22(29)15-9-20)24(23-4-2-3-5-25(23)30-18)16-10-19-6-12-21(28)13-7-19/h2-17H,1H3/b16-10+,17-11+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one has a molecular weight of 444.36 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-methylquinolin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 166593554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).