[4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate

C34H44N2O5 — CID 23301167

IUPAC[4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate
SMILESCCCCCCCCn1c(=O)c(OC(C)=O)c(OCCCCCC)c2ccc(NC(=O)/C=C/c3ccccc3)cc21
InChIInChI=1S/C34H44N2O5/c1-4-6-8-10-11-15-23-36-30-25-28(35-31(38)22-19-27-17-13-12-14-18-27)20-21-29(30)32(40-24-16-9-7-5-2)33(34(36)39)41-26(3)37/h12-14,17-22,25H,4-11,15-16,23-24H2,1-3H3,(H,35,38)/b22-19+
InChIKeyHATHNQBOUSAFES-ZBJSNUHESA-N
MW560.74 g/mol
LogP7.90
Rot. Bonds17

About [4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate

[4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate (PubChem CID 23301167) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is [4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate.

Molecular Properties

Compound Name[4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate
PubChem CID23301167
Molecular FormulaC34H44N2O5
Molecular Weight560.74 g/mol
Exact Mass560.33
IUPAC Name[4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate
SMILESCCCCCCCCn1c(=O)c(OC(C)=O)c(OCCCCCC)c2ccc(NC(=O)/C=C/c3ccccc3)cc21
InChIInChI=1S/C34H44N2O5/c1-4-6-8-10-11-15-23-36-30-25-28(35-31(38)22-19-27-17-13-12-14-18-27)20-21-29(30)32(40-24-16-9-7-5-2)33(34(36)39)41-26(3)37/h12-14,17-22,25H,4-11,15-16,23-24H2,1-3H3,(H,35,38)/b22-19+
InChIKeyHATHNQBOUSAFES-ZBJSNUHESA-N
XLogP7.90
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate?
The IUPAC name of [4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate (CID 23301167) is [4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate.
What is the SMILES notation for [4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate?
The canonical SMILES for [4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate is CCCCCCCCn1c(=O)c(OC(C)=O)c(OCCCCCC)c2ccc(NC(=O)/C=C/c3ccccc3)cc21.
What is the InChIKey of [4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate?
The InChIKey is HATHNQBOUSAFES-ZBJSNUHESA-N. The full InChI is InChI=1S/C34H44N2O5/c1-4-6-8-10-11-15-23-36-30-25-28(35-31(38)22-19-27-17-13-12-14-18-27)20-21-29(30)32(40-24-16-9-7-5-2)33(34(36)39)41-26(3)37/h12-14,17-22,25H,4-11,15-16,23-24H2,1-3H3,(H,35,38)/b22-19+.
What are the key properties of [4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate?
[4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate has a molecular weight of 560.74 g/mol, XLogP of 7.90, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate is sourced from PubChem (CID 23301167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).