(1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one

C24H21Cl2NO2 — CID 155815010

IUPAC(1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one
SMILESCCCCOc1nc2ccc(Cl)cc2cc1/C=C/C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2NO2/c1-2-3-14-29-24-18(15-19-16-21(26)10-13-23(19)27-24)7-12-22(28)11-6-17-4-8-20(25)9-5-17/h4-13,15-16H,2-3,14H2,1H3/b11-6+,12-7+
InChIKeyPESGVXYSOKJDQE-GNXRPPCSSA-N
MW426.34 g/mol
LogP7.02
Rot. Bonds8

About (1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one

(1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one (PubChem CID 155815010) has the molecular formula C24H21Cl2NO2 and a molecular weight of 426.34 g/mol. Its IUPAC name is (1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one
PubChem CID155815010
Molecular FormulaC24H21Cl2NO2
Molecular Weight426.34 g/mol
Exact Mass425.09
IUPAC Name(1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one
SMILESCCCCOc1nc2ccc(Cl)cc2cc1/C=C/C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2NO2/c1-2-3-14-29-24-18(15-19-16-21(26)10-13-23(19)27-24)7-12-22(28)11-6-17-4-8-20(25)9-5-17/h4-13,15-16H,2-3,14H2,1H3/b11-6+,12-7+
InChIKeyPESGVXYSOKJDQE-GNXRPPCSSA-N
XLogP7.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one (CID 155815010) is (1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one is CCCCOc1nc2ccc(Cl)cc2cc1/C=C/C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one?
The InChIKey is PESGVXYSOKJDQE-GNXRPPCSSA-N. The full InChI is InChI=1S/C24H21Cl2NO2/c1-2-3-14-29-24-18(15-19-16-21(26)10-13-23(19)27-24)7-12-22(28)11-6-17-4-8-20(25)9-5-17/h4-13,15-16H,2-3,14H2,1H3/b11-6+,12-7+.
What are the key properties of (1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one has a molecular weight of 426.34 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(2-butoxy-6-chloroquinolin-3-yl)-5-(4-chlorophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 155815010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).