(E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide

C27H30N2O4 — CID 54713911

IUPAC(E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide
SMILESC=CCOc1c(O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2n(CCCCCC)c1=O
InChIInChI=1S/C27H30N2O4/c1-3-5-6-10-17-29-23-19-21(28-24(30)16-13-20-11-8-7-9-12-20)14-15-22(23)25(31)26(27(29)32)33-18-4-2/h4,7-9,11-16,19,31H,2-3,5-6,10,17-18H2,1H3,(H,28,30)/b16-13+
InChIKeyHCBSXLQJDXMLCR-DTQAZKPQSA-N
MW446.55 g/mol
LogP5.50
Rot. Bonds11

About (E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide

(E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide (PubChem CID 54713911) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide
PubChem CID54713911
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name(E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide
SMILESC=CCOc1c(O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2n(CCCCCC)c1=O
InChIInChI=1S/C27H30N2O4/c1-3-5-6-10-17-29-23-19-21(28-24(30)16-13-20-11-8-7-9-12-20)14-15-22(23)25(31)26(27(29)32)33-18-4-2/h4,7-9,11-16,19,31H,2-3,5-6,10,17-18H2,1H3,(H,28,30)/b16-13+
InChIKeyHCBSXLQJDXMLCR-DTQAZKPQSA-N
XLogP5.50
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide (CID 54713911) is (E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide is C=CCOc1c(O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2n(CCCCCC)c1=O.
What is the InChIKey of (E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide?
The InChIKey is HCBSXLQJDXMLCR-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-3-5-6-10-17-29-23-19-21(28-24(30)16-13-20-11-8-7-9-12-20)14-15-22(23)25(31)26(27(29)32)33-18-4-2/h4,7-9,11-16,19,31H,2-3,5-6,10,17-18H2,1H3,(H,28,30)/b16-13+.
What are the key properties of (E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide?
(E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide has a molecular weight of 446.55 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 54713911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).