(E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one

C22H21NO4 — CID 100818463

IUPAC(E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)/C=C/c2cc3cc(C)ccc3nc2OC)c1
InChIInChI=1S/C22H21NO4/c1-14-5-7-20-16(9-14)10-15(22(23-20)27-4)6-8-21(24)17-11-18(25-2)13-19(12-17)26-3/h5-13H,1-4H3/b8-6+
InChIKeyRGHQEAKFEARBEK-SOFGYWHQSA-N
MW363.41 g/mol
LogP4.47
Rot. Bonds6

About (E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one

(E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one (PubChem CID 100818463) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one
PubChem CID100818463
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)/C=C/c2cc3cc(C)ccc3nc2OC)c1
InChIInChI=1S/C22H21NO4/c1-14-5-7-20-16(9-14)10-15(22(23-20)27-4)6-8-21(24)17-11-18(25-2)13-19(12-17)26-3/h5-13H,1-4H3/b8-6+
InChIKeyRGHQEAKFEARBEK-SOFGYWHQSA-N
XLogP4.47
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.47
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

3-(2-methoxyquinolin-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 171935667
(E)-3-(2,6-dimethoxyquinolin-3-yl)prop-2-enamide
CID 170878117
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
1-(4-fluorophenyl)-3-(2-methoxyquinolin-3-yl)prop-2-en-1-one
CID 91941705
3-(2-methoxyquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one
CID 91941475
(E)-3-(2-methoxyquinolin-3-yl)prop-2-enoate
CID 7042099
(E)-3-(2-chloro-6-methoxyquinolin-3-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 45257570
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
3-(4-methoxy-2,6-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 70019176
CID 71551368
CID 71551368
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
(E)-3-(2-hydroxy-5-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 162624418

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one (CID 100818463) is (E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one is COc1cc(OC)cc(C(=O)/C=C/c2cc3cc(C)ccc3nc2OC)c1.
What is the InChIKey of (E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one?
The InChIKey is RGHQEAKFEARBEK-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-5-7-20-16(9-14)10-15(22(23-20)27-4)6-8-21(24)17-11-18(25-2)13-19(12-17)26-3/h5-13H,1-4H3/b8-6+.
What are the key properties of (E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one?
(E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one has a molecular weight of 363.41 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dimethoxyphenyl)-3-(2-methoxy-6-methylquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 100818463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).