4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one

C26H31NO4 — CID 54716374

IUPAC4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one
SMILESC=CCOc1ccc2c(c1)c(O)c(Oc1ccccc1)c(=O)n2CCCCCCCC
InChIInChI=1S/C26H31NO4/c1-3-5-6-7-8-12-17-27-23-16-15-21(30-18-4-2)19-22(23)24(28)25(26(27)29)31-20-13-10-9-11-14-20/h4,9-11,13-16,19,28H,2-3,5-8,12,17-18H2,1H3
InChIKeyXMHLGNOUYXNZQG-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.42
Rot. Bonds12

About 4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one

4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one (PubChem CID 54716374) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one
PubChem CID54716374
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one
SMILESC=CCOc1ccc2c(c1)c(O)c(Oc1ccccc1)c(=O)n2CCCCCCCC
InChIInChI=1S/C26H31NO4/c1-3-5-6-7-8-12-17-27-23-16-15-21(30-18-4-2)19-22(23)24(28)25(26(27)29)31-20-13-10-9-11-14-20/h4,9-11,13-16,19,28H,2-3,5-8,12,17-18H2,1H3
InChIKeyXMHLGNOUYXNZQG-UHFFFAOYSA-N
XLogP6.42
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.42
H-Bond Donors ≤ 51
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-hydroxy-3-prop-2-enoxyquinolin-2-one
CID 54732900
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
(E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide
CID 54713911
N-(4-hexoxy-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl)benzamide
CID 23300645
1-hexyl-3,4-dihydroxy-7-octoxyquinolin-2-one
CID 139718059
3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
CID 139718130
7-butoxy-1-butyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717487
1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one
CID 139718204
3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one
CID 139717526
1-ethyl-4-oxo-6-prop-2-enoxyquinoline-2-carboxylic acid
CID 2801572
7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717414
ethyl 4-hydroxy-2-oxo-6-phenoxy-1-prop-2-enoxyquinoline-3-carboxylate
CID 118451796

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one?
The IUPAC name of 4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one (CID 54716374) is 4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one.
What is the SMILES notation for 4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one?
The canonical SMILES for 4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one is C=CCOc1ccc2c(c1)c(O)c(Oc1ccccc1)c(=O)n2CCCCCCCC.
What is the InChIKey of 4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one?
The InChIKey is XMHLGNOUYXNZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-3-5-6-7-8-12-17-27-23-16-15-21(30-18-4-2)19-22(23)24(28)25(26(27)29)31-20-13-10-9-11-14-20/h4,9-11,13-16,19,28H,2-3,5-8,12,17-18H2,1H3.
What are the key properties of 4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one?
4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one has a molecular weight of 421.54 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-octyl-3-phenoxy-6-prop-2-enoxyquinolin-2-one is sourced from PubChem (CID 54716374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).