methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate

C20H27IO5 — CID 57034165

IUPACmethyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate
SMILESCCCc1c(OCC(=O)OC)ccc2c1OC(C)(CCCCI)CC2=O
InChIInChI=1S/C20H27IO5/c1-4-7-15-17(25-13-18(23)24-3)9-8-14-16(22)12-20(2,26-19(14)15)10-5-6-11-21/h8-9H,4-7,10-13H2,1-3H3
InChIKeyYXHUHMODNQWLSU-UHFFFAOYSA-N
MW474.34 g/mol
LogP4.52
Rot. Bonds9

About methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate

methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate (PubChem CID 57034165) has the molecular formula C20H27IO5 and a molecular weight of 474.34 g/mol. Its IUPAC name is methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate
PubChem CID57034165
Molecular FormulaC20H27IO5
Molecular Weight474.34 g/mol
Exact Mass474.09
IUPAC Namemethyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate
SMILESCCCc1c(OCC(=O)OC)ccc2c1OC(C)(CCCCI)CC2=O
InChIInChI=1S/C20H27IO5/c1-4-7-15-17(25-13-18(23)24-3)9-8-14-16(22)12-20(2,26-19(14)15)10-5-6-11-21/h8-9H,4-7,10-13H2,1-3H3
InChIKeyYXHUHMODNQWLSU-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate (CID 57034165) is methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate is CCCc1c(OCC(=O)OC)ccc2c1OC(C)(CCCCI)CC2=O.
What is the InChIKey of methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate?
The InChIKey is YXHUHMODNQWLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27IO5/c1-4-7-15-17(25-13-18(23)24-3)9-8-14-16(22)12-20(2,26-19(14)15)10-5-6-11-21/h8-9H,4-7,10-13H2,1-3H3.
What are the key properties of methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate?
methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate has a molecular weight of 474.34 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-iodobutyl)-2-methyl-4-oxo-8-propyl-3H-chromen-7-yl]oxy]acetate is sourced from PubChem (CID 57034165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).