3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one

C25H36N2O3 — CID 23300175

IUPAC3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one
SMILESCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NCC)cc2[nH]c1=O
InChIInChI=1S/C25H36N2O3/c1-6-8-15-29-24-23(30-16-14-19(5)11-9-10-18(3)4)21-13-12-20(26-7-2)17-22(21)27-25(24)28/h10,12-14,17,26H,6-9,11,15-16H2,1-5H3,(H,27,28)/b19-14+
InChIKeyYJLCKLTYVPTUBS-XMHGGMMESA-N
MW412.57 g/mol
LogP6.21
Rot. Bonds12

About 3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one

3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one (PubChem CID 23300175) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one
PubChem CID23300175
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one
SMILESCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NCC)cc2[nH]c1=O
InChIInChI=1S/C25H36N2O3/c1-6-8-15-29-24-23(30-16-14-19(5)11-9-10-18(3)4)21-13-12-20(26-7-2)17-22(21)27-25(24)28/h10,12-14,17,26H,6-9,11,15-16H2,1-5H3,(H,27,28)/b19-14+
InChIKeyYJLCKLTYVPTUBS-XMHGGMMESA-N
XLogP6.21
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.21
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 3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one
CID 54040035
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one
CID 139717318
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
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]-7-nitro-3-octoxy-1H-quinolin-2-one
CID 23300294
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one
CID 23301246
7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one
CID 70251765
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one
CID 139717017
3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
CID 70252819
7-(ethylamino)-3-hexoxy-4-methoxy-1H-quinolin-2-one
CID 23301146
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one
CID 139717739

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one?
The IUPAC name of 3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one (CID 23300175) is 3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one.
What is the SMILES notation for 3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one?
The canonical SMILES for 3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one is CCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NCC)cc2[nH]c1=O.
What is the InChIKey of 3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one?
The InChIKey is YJLCKLTYVPTUBS-XMHGGMMESA-N. The full InChI is InChI=1S/C25H36N2O3/c1-6-8-15-29-24-23(30-16-14-19(5)11-9-10-18(3)4)21-13-12-20(26-7-2)17-22(21)27-25(24)28/h10,12-14,17,26H,6-9,11,15-16H2,1-5H3,(H,27,28)/b19-14+.
What are the key properties of 3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one?
3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one has a molecular weight of 412.57 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one is sourced from PubChem (CID 23300175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).