3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid

C15H12F2N2O4 — CID 172703252

IUPAC3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid
SMILESCCOC(=O)C(=CNc1cnc2cc(F)c(F)cc2c1)C(=O)O
InChIInChI=1S/C15H12F2N2O4/c1-2-23-15(22)10(14(20)21)7-18-9-3-8-4-11(16)12(17)5-13(8)19-6-9/h3-7,18H,2H2,1H3,(H,20,21)
InChIKeyDFZOFPXIPFQHMA-UHFFFAOYSA-N
MW322.27 g/mol
LogP2.46
Rot. Bonds5

About 3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid

3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid (PubChem CID 172703252) has the molecular formula C15H12F2N2O4 and a molecular weight of 322.27 g/mol. Its IUPAC name is 3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid.

Molecular Properties

Compound Name3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid
PubChem CID172703252
Molecular FormulaC15H12F2N2O4
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid
SMILESCCOC(=O)C(=CNc1cnc2cc(F)c(F)cc2c1)C(=O)O
InChIInChI=1S/C15H12F2N2O4/c1-2-23-15(22)10(14(20)21)7-18-9-3-8-4-11(16)12(17)5-13(8)19-6-9/h3-7,18H,2H2,1H3,(H,20,21)
InChIKeyDFZOFPXIPFQHMA-UHFFFAOYSA-N
XLogP2.46
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
CID 67541474
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039
diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
CID 16639528
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
CID 70418167
ethyl 7-ethenyl-6-fluoroquinoline-3-carboxylate
CID 129247870
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591

Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid?
The IUPAC name of 3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid (CID 172703252) is 3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid.
What is the SMILES notation for 3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid?
The canonical SMILES for 3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid is CCOC(=O)C(=CNc1cnc2cc(F)c(F)cc2c1)C(=O)O.
What is the InChIKey of 3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid?
The InChIKey is DFZOFPXIPFQHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4/c1-2-23-15(22)10(14(20)21)7-18-9-3-8-4-11(16)12(17)5-13(8)19-6-9/h3-7,18H,2H2,1H3,(H,20,21).
What are the key properties of 3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid?
3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid has a molecular weight of 322.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-difluoroquinolin-3-yl)amino]-2-ethoxycarbonylprop-2-enoic acid is sourced from PubChem (CID 172703252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).