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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Related Compounds

methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate
CID 14722853
3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
CID 15157481
ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate
CID 15157459
2-(7,8-dimethoxy-2-methyl-4-oxo-3H-chromen-2-yl)acetic acid
CID 75357275
7-ethoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one
CID 14184039
methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate
CID 54458671
methyl 2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 4914970
methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]naphthalen-1-yl]oxyacetate
CID 172816463
ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate
CID 88596974
3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid
CID 82019272
methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate
CID 67780549
ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate
CID 2728596

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).