2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C21H21IO4 — CID 91602280

IUPAC2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C=CC(=O)c2ccc(I)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H21IO4/c1-13-11-15(5-10-18(23)16-6-8-17(22)9-7-16)12-14(2)19(13)26-21(3,4)20(24)25/h5-12H,1-4H3,(H,24,25)
InChIKeyBPOIHKAUBBZALJ-UHFFFAOYSA-N
MW464.30 g/mol
LogP5.05
Rot. Bonds6

About 2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 91602280) has the molecular formula C21H21IO4 and a molecular weight of 464.30 g/mol. Its IUPAC name is 2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID91602280
Molecular FormulaC21H21IO4
Molecular Weight464.30 g/mol
Exact Mass464.05
IUPAC Name2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C=CC(=O)c2ccc(I)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H21IO4/c1-13-11-15(5-10-18(23)16-6-8-17(22)9-7-16)12-14(2)19(13)26-21(3,4)20(24)25/h5-12H,1-4H3,(H,24,25)
InChIKeyBPOIHKAUBBZALJ-UHFFFAOYSA-N
XLogP5.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.30
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 69055053
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 137470407
tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 158900701
2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 11485512
2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607236
propan-2-yl 2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 89356556
2-[4-[(E)-3-(1-benzothiophen-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 142599789
tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 161301282
2-[2,6-dimethyl-4-[3-[4-(methylamino)-1-benzofuran-7-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146562705
2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 11295414
2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607240
2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146562692

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 91602280) is 2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(C=CC(=O)c2ccc(I)cc2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is BPOIHKAUBBZALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IO4/c1-13-11-15(5-10-18(23)16-6-8-17(22)9-7-16)12-14(2)19(13)26-21(3,4)20(24)25/h5-12H,1-4H3,(H,24,25).
What are the key properties of 2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 464.30 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-iodophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 91602280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).