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

C22H22N2O3 — CID 155532423

IUPAC(E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one
SMILESCCNc1cc(C(=O)/C(C)=C/c2ccc(OC)c(O)c2)c2ccccc2n1
InChIInChI=1S/C22H22N2O3/c1-4-23-21-13-17(16-7-5-6-8-18(16)24-21)22(26)14(2)11-15-9-10-20(27-3)19(25)12-15/h5-13,25H,4H2,1-3H3,(H,23,24)/b14-11+
InChIKeyAHORREQFHPMKAH-SDNWHVSQSA-N
MW362.43 g/mol
LogP4.67
Rot. Bonds6

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

(E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one (PubChem CID 155532423) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one
PubChem CID155532423
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one
SMILESCCNc1cc(C(=O)/C(C)=C/c2ccc(OC)c(O)c2)c2ccccc2n1
InChIInChI=1S/C22H22N2O3/c1-4-23-21-13-17(16-7-5-6-8-18(16)24-21)22(26)14(2)11-15-9-10-20(27-3)19(25)12-15/h5-13,25H,4H2,1-3H3,(H,23,24)/b14-11+
InChIKeyAHORREQFHPMKAH-SDNWHVSQSA-N
XLogP4.67
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one (CID 155532423) is (E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one is CCNc1cc(C(=O)/C(C)=C/c2ccc(OC)c(O)c2)c2ccccc2n1.
What is the InChIKey of (E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one?
The InChIKey is AHORREQFHPMKAH-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-4-23-21-13-17(16-7-5-6-8-18(16)24-21)22(26)14(2)11-15-9-10-20(27-3)19(25)12-15/h5-13,25H,4H2,1-3H3,(H,23,24)/b14-11+.
What are the key properties of (E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one?
(E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one has a molecular weight of 362.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(ethylamino)quinolin-4-yl]-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 155532423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).