[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'}

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

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Launch Full Analysis

Related Compounds

N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 70251869
(E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 23300713
(E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 23300470
(E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide
CID 54713911
N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 54572786
N-(3-butoxy-4-hydroxy-1-methyl-2-oxoquinolin-7-yl)-3-phenylprop-2-enamide
CID 54728800
N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide
CID 23300645
(7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate
CID 23301038
N-(1-butyl-4-hexoxy-3-hydroxy-2-oxoquinolin-7-yl)benzamide
CID 23300520
(E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 21217791
N-(1-hexyl-3,4-dimethoxy-2-oxoquinolin-7-yl)acetamide
CID 21217778
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175

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).