ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate

C16H21IO3 — CID 91243702

IUPACethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate
SMILESCCCCOc1cc(C=C(C)C(=O)OCC)ccc1I
InChIInChI=1S/C16H21IO3/c1-4-6-9-20-15-11-13(7-8-14(15)17)10-12(3)16(18)19-5-2/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyVZPUNUGPUNWCMW-UHFFFAOYSA-N
MW388.25 g/mol
LogP4.44
Rot. Bonds7

About ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate

ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate (PubChem CID 91243702) has the molecular formula C16H21IO3 and a molecular weight of 388.25 g/mol. Its IUPAC name is ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate
PubChem CID91243702
Molecular FormulaC16H21IO3
Molecular Weight388.25 g/mol
Exact Mass388.05
IUPAC Nameethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate
SMILESCCCCOc1cc(C=C(C)C(=O)OCC)ccc1I
InChIInChI=1S/C16H21IO3/c1-4-6-9-20-15-11-13(7-8-14(15)17)10-12(3)16(18)19-5-2/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyVZPUNUGPUNWCMW-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate
CID 86626090
ethyl (Z)-3-(3-methoxy-4-propoxyphenyl)-2-methylprop-2-enoate
CID 104503660
3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid
CID 68720578
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoate
CID 10467872
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl (E)-3-(3-hydroxy-4-prop-2-enoxyphenyl)-2-methylprop-2-enoate
CID 10084052
2-butoxy-1-iodo-4-methylbenzene
CID 174551219
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate (CID 91243702) is ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate is CCCCOc1cc(C=C(C)C(=O)OCC)ccc1I.
What is the InChIKey of ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate?
The InChIKey is VZPUNUGPUNWCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IO3/c1-4-6-9-20-15-11-13(7-8-14(15)17)10-12(3)16(18)19-5-2/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate?
ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate has a molecular weight of 388.25 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 91243702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).