6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one

C22H24O5 — CID 158200688

IUPAC6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one
SMILESO=C1CCc2ccc(O)cc21.O=C1CCc2ccc(OCCCCO)cc21
InChIInChI=1S/C13H16O3.C9H8O2/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)12(10)9-11;10-7-3-1-6-2-4-9(11)8(6)5-7/h3,5,9,14H,1-2,4,6-8H2;1,3,5,10H,2,4H2
InChIKeyGAWXAFZZAICVND-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.49
Rot. Bonds5

About 6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one

6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one (PubChem CID 158200688) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one
PubChem CID158200688
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one
SMILESO=C1CCc2ccc(O)cc21.O=C1CCc2ccc(OCCCCO)cc21
InChIInChI=1S/C13H16O3.C9H8O2/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)12(10)9-11;10-7-3-1-6-2-4-9(11)8(6)5-7/h3,5,9,14H,1-2,4,6-8H2;1,3,5,10H,2,4H2
InChIKeyGAWXAFZZAICVND-UHFFFAOYSA-N
XLogP3.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-fluoropropoxy)-2,3-dihydroinden-1-one
CID 67979471
3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propyl 3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 71695593
7-(5-hydroxypentoxy)naphthalen-2-ol
CID 62229734
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid
CID 23627349
azane;8-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyloxy)octan-1-ol
CID 175067623
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
ethane;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 54451343
6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one
CID 170721842
6-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-2,3-dihydroinden-1-one
CID 143209870
11-[6-(11-hydroxyundecoxy)naphthalen-2-yl]oxyundecan-1-ol
CID 86182037
7-(2-propan-2-yloxyethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 114090636

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one?
The IUPAC name of 6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one (CID 158200688) is 6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one?
The canonical SMILES for 6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one is O=C1CCc2ccc(O)cc21.O=C1CCc2ccc(OCCCCO)cc21.
What is the InChIKey of 6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one?
The InChIKey is GAWXAFZZAICVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.C9H8O2/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)12(10)9-11;10-7-3-1-6-2-4-9(11)8(6)5-7/h3,5,9,14H,1-2,4,6-8H2;1,3,5,10H,2,4H2.
What are the key properties of 6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one?
6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one has a molecular weight of 368.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 158200688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).