[4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate

C21H23IO3 — CID 135304584

IUPAC[4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)Oc2ccc(I)cc2CC=C(C)C)c1
InChIInChI=1S/C21H23IO3/c1-15(2)7-9-17-14-18(22)10-11-20(17)25-21(23)12-8-16-5-4-6-19(13-16)24-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3
InChIKeyABIDLSVVZHHWPH-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.35
Rot. Bonds7

About [4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate

[4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate (PubChem CID 135304584) has the molecular formula C21H23IO3 and a molecular weight of 450.32 g/mol. Its IUPAC name is [4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate
PubChem CID135304584
Molecular FormulaC21H23IO3
Molecular Weight450.32 g/mol
Exact Mass450.07
IUPAC Name[4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)Oc2ccc(I)cc2CC=C(C)C)c1
InChIInChI=1S/C21H23IO3/c1-15(2)7-9-17-14-18(22)10-11-20(17)25-21(23)12-8-16-5-4-6-19(13-16)24-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3
InChIKeyABIDLSVVZHHWPH-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate
CID 135304570
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897
propan-2-yl 3-(3-methoxyphenyl)propanoate
CID 14043098
1-methoxy-3-(5-methylhex-4-enyl)benzene
CID 143093894
1-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxybenzene
CID 68508341
methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate
CID 173413536
1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
N-[4-(3-methoxyphenyl)butan-2-ylidene]hydroxylamine
CID 71379556
S-ethyl 3-(3-methoxyphenyl)propanethioate
CID 54757271
4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
CID 112517732
(NZ)-N-[1-(3-methoxyphenyl)-4-methylpentan-3-ylidene]hydroxylamine
CID 177423869

Frequently Asked Questions

What is the IUPAC name of [4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate?
The IUPAC name of [4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate (CID 135304584) is [4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for [4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate?
The canonical SMILES for [4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate is COc1cccc(CCC(=O)Oc2ccc(I)cc2CC=C(C)C)c1.
What is the InChIKey of [4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate?
The InChIKey is ABIDLSVVZHHWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IO3/c1-15(2)7-9-17-14-18(22)10-11-20(17)25-21(23)12-8-16-5-4-6-19(13-16)24-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3.
What are the key properties of [4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate?
[4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate has a molecular weight of 450.32 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 135304584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).