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

C27H31NO4 — CID 139717739

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one
SMILESCOc1ccc2c(OCc3ccccc3)c(OC/C=C(\C)CCC=C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C27H31NO4/c1-19(2)9-8-10-20(3)15-16-31-26-25(32-18-21-11-6-5-7-12-21)23-14-13-22(30-4)17-24(23)28-27(26)29/h5-7,9,11-15,17H,8,10,16,18H2,1-4H3,(H,28,29)/b20-15+
InChIKeyVLEIYLVKLALKPD-HMMYKYKNSA-N
MW433.55 g/mol
LogP6.19
Rot. Bonds10

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

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one (PubChem CID 139717739) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one
PubChem CID139717739
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one
SMILESCOc1ccc2c(OCc3ccccc3)c(OC/C=C(\C)CCC=C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C27H31NO4/c1-19(2)9-8-10-20(3)15-16-31-26-25(32-18-21-11-6-5-7-12-21)23-14-13-22(30-4)17-24(23)28-27(26)29/h5-7,9,11-15,17H,8,10,16,18H2,1-4H3,(H,28,29)/b20-15+
InChIKeyVLEIYLVKLALKPD-HMMYKYKNSA-N
XLogP6.19
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-phenylmethoxy-3-propan-2-yloxy-1H-quinolin-2-one
CID 139717823
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one
CID 139717017
3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one
CID 139718255
7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one
CID 70251836
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one
CID 139717318
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
3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one
CID 23300175
3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one
CID 54004925
[7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate
CID 54438311
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139717671
(4-methoxy-2-oxo-7-phenylmethoxy-1H-quinolin-3-yl) acetate
CID 139716952

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one (CID 139717739) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one is COc1ccc2c(OCc3ccccc3)c(OC/C=C(\C)CCC=C(C)C)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one?
The InChIKey is VLEIYLVKLALKPD-HMMYKYKNSA-N. The full InChI is InChI=1S/C27H31NO4/c1-19(2)9-8-10-20(3)15-16-31-26-25(32-18-21-11-6-5-7-12-21)23-14-13-22(30-4)17-24(23)28-27(26)29/h5-7,9,11-15,17H,8,10,16,18H2,1-4H3,(H,28,29)/b20-15+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one?
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 433.55 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 139717739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).