1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate

C13H15IO2 — CID 170396522

IUPAC1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1ccc(I)cc1C
InChIInChI=1S/C13H15IO2/c1-8(2)13(15)16-10(4)12-6-5-11(14)7-9(12)3/h5-7,10H,1H2,2-4H3
InChIKeyBNHOGMNXXUTRLC-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.78
Rot. Bonds3

About 1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate

1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate (PubChem CID 170396522) has the molecular formula C13H15IO2 and a molecular weight of 330.17 g/mol. Its IUPAC name is 1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate
PubChem CID170396522
Molecular FormulaC13H15IO2
Molecular Weight330.17 g/mol
Exact Mass330.01
IUPAC Name1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1ccc(I)cc1C
InChIInChI=1S/C13H15IO2/c1-8(2)13(15)16-10(4)12-6-5-11(14)7-9(12)3/h5-7,10H,1H2,2-4H3
InChIKeyBNHOGMNXXUTRLC-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-iodo-2-methylphenyl)propanoic acid
CID 131284979
1-chloro-1-(4-iodo-2-methylphenyl)propan-2-one
CID 131034107
1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 174632802
1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
CID 140663803
[2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid
CID 66993357
[4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 147925089
propan-2-yl 2-methylprop-2-enoate
CID 146421311
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
[(3,5-dimethylphenyl)-hydroxymethyl] 2-methylprop-2-enoate
CID 178023104
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate (CID 170396522) is 1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)c1ccc(I)cc1C.
What is the InChIKey of 1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate?
The InChIKey is BNHOGMNXXUTRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO2/c1-8(2)13(15)16-10(4)12-6-5-11(14)7-9(12)3/h5-7,10H,1H2,2-4H3.
What are the key properties of 1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate?
1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate has a molecular weight of 330.17 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 170396522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).