1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one

C30H39NO4 — CID 139718437

IUPAC1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(OC(C)C)c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C30H39NO4/c1-6-7-8-12-18-31-27-20-25(34-21-24-13-10-9-11-14-24)15-16-26(27)28(33-19-17-22(2)3)29(30(31)32)35-23(4)5/h9-11,13-17,20,23H,6-8,12,18-19,21H2,1-5H3
InChIKeyWSYZUSXPOUBXTE-UHFFFAOYSA-N
MW477.65 g/mol
LogP7.29
Rot. Bonds13

About 1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one

1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one (PubChem CID 139718437) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one.

Molecular Properties

Compound Name1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one
PubChem CID139718437
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Name1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(OC(C)C)c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C30H39NO4/c1-6-7-8-12-18-31-27-20-25(34-21-24-13-10-9-11-14-24)15-16-26(27)28(33-19-17-22(2)3)29(30(31)32)35-23(4)5/h9-11,13-17,20,23H,6-8,12,18-19,21H2,1-5H3
InChIKeyWSYZUSXPOUBXTE-UHFFFAOYSA-N
XLogP7.29
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
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

3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one
CID 139718331
3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139718167
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
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
CID 139718309
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
7-amino-1-butyl-4-(3-methylbut-2-enoxy)-3-propan-2-yloxyquinolin-2-one
CID 23300131
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one
CID 139718552

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one?
The IUPAC name of 1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one (CID 139718437) is 1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one.
What is the SMILES notation for 1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one?
The canonical SMILES for 1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one is CCCCCCn1c(=O)c(OC(C)C)c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one?
The InChIKey is WSYZUSXPOUBXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4/c1-6-7-8-12-18-31-27-20-25(34-21-24-13-10-9-11-14-24)15-16-26(27)28(33-19-17-22(2)3)29(30(31)32)35-23(4)5/h9-11,13-17,20,23H,6-8,12,18-19,21H2,1-5H3.
What are the key properties of 1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one?
1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one has a molecular weight of 477.65 g/mol, XLogP of 7.29, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one is sourced from PubChem (CID 139718437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).