quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C22H21NO4 — CID 24577220

IUPACquinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2cccc3cccnc23)cc1OC
InChIInChI=1S/C22H21NO4/c1-3-26-19-11-9-16(14-20(19)25-2)10-12-21(24)27-15-18-7-4-6-17-8-5-13-23-22(17)18/h4-14H,3,15H2,1-2H3/b12-10+
InChIKeyJOJORBQNGBQKOE-ZRDIBKRKSA-N
MW363.41 g/mol
LogP4.40
Rot. Bonds7

About quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 24577220) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namequinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID24577220
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namequinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2cccc3cccnc23)cc1OC
InChIInChI=1S/C22H21NO4/c1-3-26-19-11-9-16(14-20(19)25-2)10-12-21(24)27-15-18-7-4-6-17-8-5-13-23-22(17)18/h4-14H,3,15H2,1-2H3/b12-10+
InChIKeyJOJORBQNGBQKOE-ZRDIBKRKSA-N
XLogP4.40
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654255
(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887692
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318158
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253477
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 24577217
N-(2,6-diethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1189011
methyl 5-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 7654003
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 41121049
(E)-3-(3,4-dimethoxyphenyl)-N-(8-ethoxyquinolin-5-yl)prop-2-enamide
CID 39834698
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910

Frequently Asked Questions

What is the IUPAC name of quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 24577220) is quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCc2cccc3cccnc23)cc1OC.
What is the InChIKey of quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is JOJORBQNGBQKOE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-26-19-11-9-16(14-20(19)25-2)10-12-21(24)27-15-18-7-4-6-17-8-5-13-23-22(17)18/h4-14H,3,15H2,1-2H3/b12-10+.
What are the key properties of quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 363.41 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 24577220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).