4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one

C27H40N2O3 — CID 54040035

IUPAC4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one
SMILESCCCCCCOc1c(OCC=C(C)CCC=C(C)C)c2ccc(NCC)cc2[nH]c1=O
InChIInChI=1S/C27H40N2O3/c1-6-8-9-10-17-31-26-25(32-18-16-21(5)13-11-12-20(3)4)23-15-14-22(28-7-2)19-24(23)29-27(26)30/h12,14-16,19,28H,6-11,13,17-18H2,1-5H3,(H,29,30)
InChIKeyLLRCFNDTHWAHJH-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.99
Rot. Bonds14

About 4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one

4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one (PubChem CID 54040035) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one
PubChem CID54040035
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one
SMILESCCCCCCOc1c(OCC=C(C)CCC=C(C)C)c2ccc(NCC)cc2[nH]c1=O
InChIInChI=1S/C27H40N2O3/c1-6-8-9-10-17-31-26-25(32-18-16-21(5)13-11-12-20(3)4)23-15-14-22(28-7-2)19-24(23)29-27(26)30/h12,14-16,19,28H,6-11,13,17-18H2,1-5H3,(H,29,30)
InChIKeyLLRCFNDTHWAHJH-UHFFFAOYSA-N
XLogP6.99
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one
CID 23300175
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one
CID 139717318
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1H-quinolin-2-one
CID 23300294
4-(3,7-dimethylocta-2,6-dienoxy)-3-hexoxy-7-nitro-1H-quinolin-2-one
CID 54493333
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one
CID 23301246
3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one
CID 139718255
4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
CID 23301197
7-(ethylamino)-3-hexoxy-4-methoxy-1H-quinolin-2-one
CID 23301146
7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
CID 23301224
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
CID 23300272
7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one
CID 70251765
3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
CID 70252819

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one?
The IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one (CID 54040035) is 4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one is CCCCCCOc1c(OCC=C(C)CCC=C(C)C)c2ccc(NCC)cc2[nH]c1=O.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one?
The InChIKey is LLRCFNDTHWAHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-6-8-9-10-17-31-26-25(32-18-16-21(5)13-11-12-20(3)4)23-15-14-22(28-7-2)19-24(23)29-27(26)30/h12,14-16,19,28H,6-11,13,17-18H2,1-5H3,(H,29,30).
What are the key properties of 4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one?
4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one has a molecular weight of 440.63 g/mol, XLogP of 6.99, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one is sourced from PubChem (CID 54040035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).