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

C28H22ClNO — CID 166593596

IUPAC(E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/c2c(C(=O)/C=C/c3ccc(Cl)cc3)c(C)nc3ccccc23)cc1
InChIInChI=1S/C28H22ClNO/c1-19-7-9-21(10-8-19)13-17-25-24-5-3-4-6-26(24)30-20(2)28(25)27(31)18-14-22-11-15-23(29)16-12-22/h3-18H,1-2H3/b17-13+,18-14+
InChIKeyBXWHVSUQIHCOSQ-HBKJEHTGSA-N
MW423.94 g/mol
LogP7.57
Rot. Bonds5

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

(E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one (PubChem CID 166593596) has the molecular formula C28H22ClNO and a molecular weight of 423.94 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one
PubChem CID166593596
Molecular FormulaC28H22ClNO
Molecular Weight423.94 g/mol
Exact Mass423.14
IUPAC Name(E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/c2c(C(=O)/C=C/c3ccc(Cl)cc3)c(C)nc3ccccc23)cc1
InChIInChI=1S/C28H22ClNO/c1-19-7-9-21(10-8-19)13-17-25-24-5-3-4-6-26(24)30-20(2)28(25)27(31)18-14-22-11-15-23(29)16-12-22/h3-18H,1-2H3/b17-13+,18-14+
InChIKeyBXWHVSUQIHCOSQ-HBKJEHTGSA-N
XLogP7.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 57.57
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-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one (CID 166593596) is (E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one is Cc1ccc(/C=C/c2c(C(=O)/C=C/c3ccc(Cl)cc3)c(C)nc3ccccc23)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one?
The InChIKey is BXWHVSUQIHCOSQ-HBKJEHTGSA-N. The full InChI is InChI=1S/C28H22ClNO/c1-19-7-9-21(10-8-19)13-17-25-24-5-3-4-6-26(24)30-20(2)28(25)27(31)18-14-22-11-15-23(29)16-12-22/h3-18H,1-2H3/b17-13+,18-14+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one has a molecular weight of 423.94 g/mol, XLogP of 7.57, 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-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 166593596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).