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

C29H43NO4 — CID 139717318

IUPAC4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one
SMILESCCCCCCOc1c(OCCCC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2[nH]c1=O
InChIInChI=1S/C29H43NO4/c1-6-8-10-11-19-34-28-27(33-18-9-7-2)25-16-15-24(21-26(25)30-29(28)31)32-20-17-23(5)14-12-13-22(3)4/h13,15-17,21H,6-12,14,18-20H2,1-5H3,(H,30,31)/b23-17+
InChIKeySPICWLGXOUCUJU-HAVVHWLPSA-N
MW469.67 g/mol
LogP7.74
Rot. Bonds16

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

4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one (PubChem CID 139717318) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one
PubChem CID139717318
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Name4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one
SMILESCCCCCCOc1c(OCCCC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2[nH]c1=O
InChIInChI=1S/C29H43NO4/c1-6-8-10-11-19-34-28-27(33-18-9-7-2)25-16-15-24(21-26(25)30-29(28)31)32-20-17-23(5)14-12-13-22(3)4/h13,15-17,21H,6-12,14,18-20H2,1-5H3,(H,30,31)/b23-17+
InChIKeySPICWLGXOUCUJU-HAVVHWLPSA-N
XLogP7.74
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.74
H-Bond Donors ≤ 51
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-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one
CID 139718255
4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one
CID 54040035
3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one
CID 23300175
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
4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
CID 23301197
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
CID 139716979
7-butoxy-4-methoxy-3-(3-methylbut-2-enoxy)-1H-quinolin-2-one
CID 139716963
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one
CID 139717017
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one
CID 139717739
7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one
CID 70251765

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one?
The IUPAC name of 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one (CID 139717318) is 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one.
What is the SMILES notation for 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one?
The canonical SMILES for 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one is CCCCCCOc1c(OCCCC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2[nH]c1=O.
What is the InChIKey of 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one?
The InChIKey is SPICWLGXOUCUJU-HAVVHWLPSA-N. The full InChI is InChI=1S/C29H43NO4/c1-6-8-10-11-19-34-28-27(33-18-9-7-2)25-16-15-24(21-26(25)30-29(28)31)32-20-17-23(5)14-12-13-22(3)4/h13,15-17,21H,6-12,14,18-20H2,1-5H3,(H,30,31)/b23-17+.
What are the key properties of 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one?
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one has a molecular weight of 469.67 g/mol, XLogP of 7.74, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one is sourced from PubChem (CID 139717318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).