1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one

C30H37NO4 — CID 139718552

IUPAC1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCn1c(=O)c(O)c(OC/C=C(\C)CCC=C(C)C)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C30H37NO4/c1-5-6-18-31-27-20-25(35-21-24-13-8-7-9-14-24)15-16-26(27)29(28(32)30(31)33)34-19-17-23(4)12-10-11-22(2)3/h7-9,11,13-17,20,32H,5-6,10,12,18-19,21H2,1-4H3/b23-17+
InChIKeyWKSKGMFSICKKBH-HAVVHWLPSA-N
MW475.63 g/mol
LogP7.16
Rot. Bonds12

About 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one

1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one (PubChem CID 139718552) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one
PubChem CID139718552
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCn1c(=O)c(O)c(OC/C=C(\C)CCC=C(C)C)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C30H37NO4/c1-5-6-18-31-27-20-25(35-21-24-13-8-7-9-14-24)15-16-26(27)29(28(32)30(31)33)34-19-17-23(4)12-10-11-22(2)3/h7-9,11,13-17,20,32H,5-6,10,12,18-19,21H2,1-4H3/b23-17+
InChIKeyWKSKGMFSICKKBH-HAVVHWLPSA-N
XLogP7.16
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one
CID 139718091
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
CID 139717098
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
CID 139718309
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139718167
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139717934
1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one
CID 139718204
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139717671
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one
CID 139717203
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyquinolin-2-one
CID 139717904
7-amino-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-hydroxyquinolin-2-one
CID 23300129
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one?
The IUPAC name of 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one (CID 139718552) is 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one?
The canonical SMILES for 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one is CCCCn1c(=O)c(O)c(OC/C=C(\C)CCC=C(C)C)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one?
The InChIKey is WKSKGMFSICKKBH-HAVVHWLPSA-N. The full InChI is InChI=1S/C30H37NO4/c1-5-6-18-31-27-20-25(35-21-24-13-8-7-9-14-24)15-16-26(27)29(28(32)30(31)33)34-19-17-23(4)12-10-11-22(2)3/h7-9,11,13-17,20,32H,5-6,10,12,18-19,21H2,1-4H3/b23-17+.
What are the key properties of 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one?
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one has a molecular weight of 475.63 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139718552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).