(2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C21H18ClNO4 — CID 40751210

IUPAC(2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cc3ccccc3nc2Cl)c(OC)c1
InChIInChI=1S/C21H18ClNO4/c1-25-17-9-7-14(19(12-17)26-2)8-10-20(24)27-13-16-11-15-5-3-4-6-18(15)23-21(16)22/h3-12H,13H2,1-2H3/b10-8+
InChIKeyNACJTNVZMMFQCT-CSKARUKUSA-N
MW383.83 g/mol
LogP4.66
Rot. Bonds6

About (2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

(2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 40751210) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID40751210
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name(2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cc3ccccc3nc2Cl)c(OC)c1
InChIInChI=1S/C21H18ClNO4/c1-25-17-9-7-14(19(12-17)26-2)8-10-20(24)27-13-16-11-15-5-3-4-6-18(15)23-21(16)22/h3-12H,13H2,1-2H3/b10-8+
InChIKeyNACJTNVZMMFQCT-CSKARUKUSA-N
XLogP4.66
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604525
(2-chloroquinolin-3-yl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 9456507
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603030
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7433214
(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732877
1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949438
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7788010
[2-(2-carbamoylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7788044
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 40751210) is (2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCc2cc3ccccc3nc2Cl)c(OC)c1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is NACJTNVZMMFQCT-CSKARUKUSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-25-17-9-7-14(19(12-17)26-2)8-10-20(24)27-13-16-11-15-5-3-4-6-18(15)23-21(16)22/h3-12H,13H2,1-2H3/b10-8+.
What are the key properties of (2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
(2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 383.83 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 40751210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).