ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate

C17H17NO4 — CID 88867113

IUPACethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(=O)n(CC=O)c2cc(C)ccc12
InChIInChI=1S/C17H17NO4/c1-3-22-17(21)7-5-13-11-16(20)18(8-9-19)15-10-12(2)4-6-14(13)15/h4-7,9-11H,3,8H2,1-2H3/b7-5+
InChIKeyDZGMZWTUUIOCPD-FNORWQNLSA-N
MW299.33 g/mol
LogP2.09
Rot. Bonds5

About ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate

ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate (PubChem CID 88867113) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate
PubChem CID88867113
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Nameethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(=O)n(CC=O)c2cc(C)ccc12
InChIInChI=1S/C17H17NO4/c1-3-22-17(21)7-5-13-11-16(20)18(8-9-19)15-10-12(2)4-6-14(13)15/h4-7,9-11H,3,8H2,1-2H3/b7-5+
InChIKeyDZGMZWTUUIOCPD-FNORWQNLSA-N
XLogP2.09
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[7-methoxy-2-oxo-1-(2-oxoethyl)quinolin-4-yl]-N-methylprop-2-enamide
CID 59397879
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid
CID 132604891
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate
CID 135086101
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)acetaldehyde
CID 59398124
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate (CID 88867113) is ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(=O)n(CC=O)c2cc(C)ccc12.
What is the InChIKey of ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate?
The InChIKey is DZGMZWTUUIOCPD-FNORWQNLSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-22-17(21)7-5-13-11-16(20)18(8-9-19)15-10-12(2)4-6-14(13)15/h4-7,9-11H,3,8H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate?
ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate has a molecular weight of 299.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate is sourced from PubChem (CID 88867113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).