3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one

C30H39NO4 — CID 139718331

IUPAC3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC)c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C30H39NO4/c1-5-6-7-8-9-13-19-31-27-21-25(35-22-24-14-11-10-12-15-24)16-17-26(27)28(29(33-4)30(31)32)34-20-18-23(2)3/h10-12,14-18,21H,5-9,13,19-20,22H2,1-4H3
InChIKeyGFDRCZVVVSREIP-UHFFFAOYSA-N
MW477.65 g/mol
LogP7.29
Rot. Bonds14

About 3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one

3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one (PubChem CID 139718331) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one
PubChem CID139718331
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Name3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC)c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C30H39NO4/c1-5-6-7-8-9-13-19-31-27-21-25(35-22-24-14-11-10-12-15-24)16-17-26(27)28(29(33-4)30(31)32)34-20-18-23(2)3/h10-12,14-18,21H,5-9,13,19-20,22H2,1-4H3
InChIKeyGFDRCZVVVSREIP-UHFFFAOYSA-N
XLogP7.29
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one
CID 139718437
3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139718167
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
CID 139718309
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one
CID 139718204
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
CID 139717098
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717414
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
CID 139718282
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
CID 139718515
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one?
The IUPAC name of 3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one (CID 139718331) is 3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one?
The canonical SMILES for 3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one is CCCCCCCCn1c(=O)c(OC)c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one?
The InChIKey is GFDRCZVVVSREIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4/c1-5-6-7-8-9-13-19-31-27-21-25(35-22-24-14-11-10-12-15-24)16-17-26(27)28(29(33-4)30(31)32)34-20-18-23(2)3/h10-12,14-18,21H,5-9,13,19-20,22H2,1-4H3.
What are the key properties of 3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one?
3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one has a molecular weight of 477.65 g/mol, XLogP of 7.29, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139718331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).