(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one

C28H26N2O4 — CID 155520542

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one
SMILESCOc1ccc(CNc2cc(C(=O)/C(C)=C/c3ccc(OC)c(O)c3)c3ccccc3n2)cc1
InChIInChI=1S/C28H26N2O4/c1-18(14-20-10-13-26(34-3)25(31)15-20)28(32)23-16-27(30-24-7-5-4-6-22(23)24)29-17-19-8-11-21(33-2)12-9-19/h4-16,31H,17H2,1-3H3,(H,29,30)/b18-14+
InChIKeyRNTMPGKIQSGOMG-NBVRZTHBSA-N
MW454.53 g/mol
LogP5.86
Rot. Bonds8

About (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one (PubChem CID 155520542) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one
PubChem CID155520542
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one
SMILESCOc1ccc(CNc2cc(C(=O)/C(C)=C/c3ccc(OC)c(O)c3)c3ccccc3n2)cc1
InChIInChI=1S/C28H26N2O4/c1-18(14-20-10-13-26(34-3)25(31)15-20)28(32)23-16-27(30-24-7-5-4-6-22(23)24)29-17-19-8-11-21(33-2)12-9-19/h4-16,31H,17H2,1-3H3,(H,29,30)/b18-14+
InChIKeyRNTMPGKIQSGOMG-NBVRZTHBSA-N
XLogP5.86
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one (CID 155520542) is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one is COc1ccc(CNc2cc(C(=O)/C(C)=C/c3ccc(OC)c(O)c3)c3ccccc3n2)cc1.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one?
The InChIKey is RNTMPGKIQSGOMG-NBVRZTHBSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-18(14-20-10-13-26(34-3)25(31)15-20)28(32)23-16-27(30-24-7-5-4-6-22(23)24)29-17-19-8-11-21(33-2)12-9-19/h4-16,31H,17H2,1-3H3,(H,29,30)/b18-14+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one?
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one has a molecular weight of 454.53 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 155520542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).