propyl 3-(4-iodophenyl)prop-2-enoate

C12H13IO2 — CID 140807754

IUPACpropyl 3-(4-iodophenyl)prop-2-enoate
SMILESCCCOC(=O)C=Cc1ccc(I)cc1
InChIInChI=1S/C12H13IO2/c1-2-9-15-12(14)8-5-10-3-6-11(13)7-4-10/h3-8H,2,9H2,1H3
InChIKeyPSGDPSFQPWDRGP-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.26
Rot. Bonds4

About propyl 3-(4-iodophenyl)prop-2-enoate

propyl 3-(4-iodophenyl)prop-2-enoate (PubChem CID 140807754) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is propyl 3-(4-iodophenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 3-(4-iodophenyl)prop-2-enoate
PubChem CID140807754
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Namepropyl 3-(4-iodophenyl)prop-2-enoate
SMILESCCCOC(=O)C=Cc1ccc(I)cc1
InChIInChI=1S/C12H13IO2/c1-2-9-15-12(14)8-5-10-3-6-11(13)7-4-10/h3-8H,2,9H2,1H3
InChIKeyPSGDPSFQPWDRGP-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.26
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

propyl 3-(4-aminophenyl)prop-2-enoate
CID 154395217
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
propyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 158296858
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
propyl 3-pyridin-3-ylprop-2-enoate
CID 3752856

Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-iodophenyl)prop-2-enoate?
The IUPAC name of propyl 3-(4-iodophenyl)prop-2-enoate (CID 140807754) is propyl 3-(4-iodophenyl)prop-2-enoate.
What is the SMILES notation for propyl 3-(4-iodophenyl)prop-2-enoate?
The canonical SMILES for propyl 3-(4-iodophenyl)prop-2-enoate is CCCOC(=O)C=Cc1ccc(I)cc1.
What is the InChIKey of propyl 3-(4-iodophenyl)prop-2-enoate?
The InChIKey is PSGDPSFQPWDRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO2/c1-2-9-15-12(14)8-5-10-3-6-11(13)7-4-10/h3-8H,2,9H2,1H3.
What are the key properties of propyl 3-(4-iodophenyl)prop-2-enoate?
propyl 3-(4-iodophenyl)prop-2-enoate has a molecular weight of 316.14 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-iodophenyl)prop-2-enoate is sourced from PubChem (CID 140807754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).