ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate

C14H12ClNO4 — CID 67794495

IUPACethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1C(=O)Nc2cc(Cl)ccc2C1=O
InChIInChI=1S/C14H12ClNO4/c1-2-20-12(17)6-5-10-13(18)9-4-3-8(15)7-11(9)16-14(10)19/h3-7,10H,2H2,1H3,(H,16,19)
InChIKeyWPVADMRTPYMYML-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.21
Rot. Bonds3

About ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate

ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate (PubChem CID 67794495) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate
PubChem CID67794495
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Nameethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1C(=O)Nc2cc(Cl)ccc2C1=O
InChIInChI=1S/C14H12ClNO4/c1-2-20-12(17)6-5-10-13(18)9-4-3-8(15)7-11(9)16-14(10)19/h3-7,10H,2H2,1H3,(H,16,19)
InChIKeyWPVADMRTPYMYML-UHFFFAOYSA-N
XLogP2.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate (CID 67794495) is ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate is CCOC(=O)C=CC1C(=O)Nc2cc(Cl)ccc2C1=O.
What is the InChIKey of ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate?
The InChIKey is WPVADMRTPYMYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-2-20-12(17)6-5-10-13(18)9-4-3-8(15)7-11(9)16-14(10)19/h3-7,10H,2H2,1H3,(H,16,19).
What are the key properties of ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate?
ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate has a molecular weight of 293.71 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate is sourced from PubChem (CID 67794495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).