iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid

C23H29IO4 — CID 122509645

IUPACiodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCCC(=O)O)cc1.Ic1ccccc1
InChIInChI=1S/C17H24O4.C6H5I/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(20)21-10-4-5-16(18)19;7-6-4-2-1-3-5-6/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19);1-5H
InChIKeyZYQSKLPEGBVJCV-UHFFFAOYSA-N
MW496.39 g/mol
LogP5.69
Rot. Bonds8

About iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid

iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid (PubChem CID 122509645) has the molecular formula C23H29IO4 and a molecular weight of 496.39 g/mol. Its IUPAC name is iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid.

Molecular Properties

Compound Nameiodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid
PubChem CID122509645
Molecular FormulaC23H29IO4
Molecular Weight496.39 g/mol
Exact Mass496.11
IUPAC Nameiodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCCC(=O)O)cc1.Ic1ccccc1
InChIInChI=1S/C17H24O4.C6H5I/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(20)21-10-4-5-16(18)19;7-6-4-2-1-3-5-6/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19);1-5H
InChIKeyZYQSKLPEGBVJCV-UHFFFAOYSA-N
XLogP5.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
CID 143892618
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
4-diphenylsilylbutyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate;silane
CID 175830733
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
2-(N-methylanilino)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 71558422
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 124528117
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731

Frequently Asked Questions

What is the IUPAC name of iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid?
The IUPAC name of iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid (CID 122509645) is iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid.
What is the SMILES notation for iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid?
The canonical SMILES for iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid is CC(C)Cc1ccc(C(C)C(=O)OCCCC(=O)O)cc1.Ic1ccccc1.
What is the InChIKey of iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid?
The InChIKey is ZYQSKLPEGBVJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4.C6H5I/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(20)21-10-4-5-16(18)19;7-6-4-2-1-3-5-6/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19);1-5H.
What are the key properties of iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid?
iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid has a molecular weight of 496.39 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid is sourced from PubChem (CID 122509645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).