1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one

C28H33NO4 — CID 139718204

IUPAC1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one
SMILESC=CCOc1c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc2n(CCCC)c1=O
InChIInChI=1S/C28H33NO4/c1-5-7-16-29-25-19-23(33-20-22-11-9-8-10-12-22)13-14-24(25)26(32-18-15-21(3)4)27(28(29)30)31-17-6-2/h6,8-15,19H,2,5,7,16-18,20H2,1,3-4H3
InChIKeyHRMFIEJKSSBGQK-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.29
Rot. Bonds12

About 1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one

1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one (PubChem CID 139718204) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one.

Molecular Properties

Compound Name1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one
PubChem CID139718204
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one
SMILESC=CCOc1c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc2n(CCCC)c1=O
InChIInChI=1S/C28H33NO4/c1-5-7-16-29-25-19-23(33-20-22-11-9-8-10-12-22)13-14-24(25)26(32-18-15-21(3)4)27(28(29)30)31-17-6-2/h6,8-15,19H,2,5,7,16-18,20H2,1,3-4H3
InChIKeyHRMFIEJKSSBGQK-UHFFFAOYSA-N
XLogP6.29
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one with MolForge

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Related Compounds

3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139718167
3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one
CID 139718331
1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one
CID 139718437
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
CID 139717098
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one
CID 139718552
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
CID 139718309
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
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-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one
CID 139716929
1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717687

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one?
The IUPAC name of 1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one (CID 139718204) is 1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one.
What is the SMILES notation for 1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one?
The canonical SMILES for 1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one is C=CCOc1c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc2n(CCCC)c1=O.
What is the InChIKey of 1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one?
The InChIKey is HRMFIEJKSSBGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-5-7-16-29-25-19-23(33-20-22-11-9-8-10-12-22)13-14-24(25)26(32-18-15-21(3)4)27(28(29)30)31-17-6-2/h6,8-15,19H,2,5,7,16-18,20H2,1,3-4H3.
What are the key properties of 1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one?
1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one has a molecular weight of 447.58 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one is sourced from PubChem (CID 139718204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).