2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid

C18H20ClFN2O5 — CID 67909888

IUPAC2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNN1c2ccc(F)c(Cl)c2C(=O)CC1C)C(=O)O
InChIInChI=1S/C18H20ClFN2O5/c1-4-10(3)27-18(26)11(17(24)25)8-21-22-9(2)7-14(23)15-13(22)6-5-12(20)16(15)19/h5-6,8-10,21H,4,7H2,1-3H3,(H,24,25)
InChIKeyIVGJJRZFWZWFIM-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.08
Rot. Bonds6

About 2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid

2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid (PubChem CID 67909888) has the molecular formula C18H20ClFN2O5 and a molecular weight of 398.82 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid
PubChem CID67909888
Molecular FormulaC18H20ClFN2O5
Molecular Weight398.82 g/mol
Exact Mass398.10
IUPAC Name2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNN1c2ccc(F)c(Cl)c2C(=O)CC1C)C(=O)O
InChIInChI=1S/C18H20ClFN2O5/c1-4-10(3)27-18(26)11(17(24)25)8-21-22-9(2)7-14(23)15-13(22)6-5-12(20)16(15)19/h5-6,8-10,21H,4,7H2,1-3H3,(H,24,25)
InChIKeyIVGJJRZFWZWFIM-UHFFFAOYSA-N
XLogP3.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid (CID 67909888) is 2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid is CCC(C)OC(=O)C(=CNN1c2ccc(F)c(Cl)c2C(=O)CC1C)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid?
The InChIKey is IVGJJRZFWZWFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O5/c1-4-10(3)27-18(26)11(17(24)25)8-21-22-9(2)7-14(23)15-13(22)6-5-12(20)16(15)19/h5-6,8-10,21H,4,7H2,1-3H3,(H,24,25).
What are the key properties of 2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid?
2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid has a molecular weight of 398.82 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3-[(5-chloro-6-fluoro-2-methyl-4-oxo-2,3-dihydroquinolin-1-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 67909888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).