6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one

C17H18N2O4 — CID 167313317

IUPAC6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one
SMILESO=c1ccc2cc(O)c(OCCCCCn3ccnc3)cc2o1
InChIInChI=1S/C17H18N2O4/c20-14-10-13-4-5-17(21)23-15(13)11-16(14)22-9-3-1-2-7-19-8-6-18-12-19/h4-6,8,10-12,20H,1-3,7,9H2
InChIKeyREPNPIQBUYWFPB-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.94
Rot. Bonds7

About 6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one

6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one (PubChem CID 167313317) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one.

Molecular Properties

Compound Name6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one
PubChem CID167313317
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one
SMILESO=c1ccc2cc(O)c(OCCCCCn3ccnc3)cc2o1
InChIInChI=1S/C17H18N2O4/c20-14-10-13-4-5-17(21)23-15(13)11-16(14)22-9-3-1-2-7-19-8-6-18-12-19/h4-6,8,10-12,20H,1-3,7,9H2
InChIKeyREPNPIQBUYWFPB-UHFFFAOYSA-N
XLogP2.94
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
1-[6-(2,4-difluorophenoxy)hexyl]imidazole;hydrochloride
CID 19378837
6,7-dihydroxychromen-2-one
CID 5281416
3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 107689821
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 61492893
2-(4,7-dimethyl-2-oxochromen-5-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide
CID 4905395
1-[5-(4-fluorophenoxy)pentyl]imidazole
CID 2851826
N-(3-imidazol-1-ylpropyl)-5-methylfuro[3,2-b]pyridine-2-carboxamide
CID 16906929
1-[6-(4-chloro-2-methylphenoxy)hexyl]imidazole;hydrochloride
CID 18921924
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 1033510

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one?
The IUPAC name of 6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one (CID 167313317) is 6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one.
What is the SMILES notation for 6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one?
The canonical SMILES for 6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one is O=c1ccc2cc(O)c(OCCCCCn3ccnc3)cc2o1.
What is the InChIKey of 6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one?
The InChIKey is REPNPIQBUYWFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-14-10-13-4-5-17(21)23-15(13)11-16(14)22-9-3-1-2-7-19-8-6-18-12-19/h4-6,8,10-12,20H,1-3,7,9H2.
What are the key properties of 6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one?
6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one has a molecular weight of 314.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-(5-imidazol-1-ylpentoxy)chromen-2-one is sourced from PubChem (CID 167313317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).