cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate

C25H26O6 — CID 118964842

IUPACcyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESO=C1CCc2c1cccc2-c1ccc(O)c(O)c1OCC1(C(=O)OC2CCC2)CCC1
InChIInChI=1S/C25H26O6/c26-20-10-8-17-16(6-2-7-18(17)20)19-9-11-21(27)22(28)23(19)30-14-25(12-3-13-25)24(29)31-15-4-1-5-15/h2,6-7,9,11,15,27-28H,1,3-5,8,10,12-14H2
InChIKeyQXQIVNUWJWFWOZ-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.54
Rot. Bonds6

About cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate

cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 118964842) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
PubChem CID118964842
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Namecyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESO=C1CCc2c1cccc2-c1ccc(O)c(O)c1OCC1(C(=O)OC2CCC2)CCC1
InChIInChI=1S/C25H26O6/c26-20-10-8-17-16(6-2-7-18(17)20)19-9-11-21(27)22(28)23(19)30-14-25(12-3-13-25)24(29)31-15-4-1-5-15/h2,6-7,9,11,15,27-28H,1,3-5,8,10,12-14H2
InChIKeyQXQIVNUWJWFWOZ-UHFFFAOYSA-N
XLogP4.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate
CID 89424619
methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
CID 89424561
ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
CID 89424626
butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
CID 118964846
ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 87410695
propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 89424547
2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 118952904
2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 67467370
3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid
CID 123800940
[(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 67465850
cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
CID 67467413
cyclopropylmethyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]cyclopropane-1-carboxylate
CID 67467649

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The IUPAC name of cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate (CID 118964842) is cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate is O=C1CCc2c1cccc2-c1ccc(O)c(O)c1OCC1(C(=O)OC2CCC2)CCC1.
What is the InChIKey of cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The InChIKey is QXQIVNUWJWFWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c26-20-10-8-17-16(6-2-7-18(17)20)19-9-11-21(27)22(28)23(19)30-14-25(12-3-13-25)24(29)31-15-4-1-5-15/h2,6-7,9,11,15,27-28H,1,3-5,8,10,12-14H2.
What are the key properties of cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 1-[[2,3-dihydroxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 118964842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).