benzyl (Z)-4-(2-iodophenyl)but-3-enoate

C17H15IO2 — CID 138748697

IUPACbenzyl (Z)-4-(2-iodophenyl)but-3-enoate
SMILESO=C(C/C=C\c1ccccc1I)OCc1ccccc1
InChIInChI=1S/C17H15IO2/c18-16-11-5-4-9-15(16)10-6-12-17(19)20-13-14-7-2-1-3-8-14/h1-11H,12-13H2/b10-6-
InChIKeyUWOFWCFVDNTWHV-POHAHGRESA-N
MW378.21 g/mol
LogP4.44
Rot. Bonds5

About benzyl (Z)-4-(2-iodophenyl)but-3-enoate

benzyl (Z)-4-(2-iodophenyl)but-3-enoate (PubChem CID 138748697) has the molecular formula C17H15IO2 and a molecular weight of 378.21 g/mol. Its IUPAC name is benzyl (Z)-4-(2-iodophenyl)but-3-enoate.

Molecular Properties

Compound Namebenzyl (Z)-4-(2-iodophenyl)but-3-enoate
PubChem CID138748697
Molecular FormulaC17H15IO2
Molecular Weight378.21 g/mol
Exact Mass378.01
IUPAC Namebenzyl (Z)-4-(2-iodophenyl)but-3-enoate
SMILESO=C(C/C=C\c1ccccc1I)OCc1ccccc1
InChIInChI=1S/C17H15IO2/c18-16-11-5-4-9-15(16)10-6-12-17(19)20-13-14-7-2-1-3-8-14/h1-11H,12-13H2/b10-6-
InChIKeyUWOFWCFVDNTWHV-POHAHGRESA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3E)-hexa-3,5-dienoate
CID 101344578
benzyl but-3-enoate
CID 11019385
(4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide
CID 86753851
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 2-aminoacetate
CID 122130027
benzyl (Z)-4-fluoropent-3-enoate
CID 102299153
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
benzyl (Z)-hept-5-enoate
CID 163975250
benzyl 2-aminoacetate;hydrochloride
CID 11701227
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-chloroacetate
CID 8786
benzyl 4-phenylbutanoate
CID 11961623

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-4-(2-iodophenyl)but-3-enoate?
The IUPAC name of benzyl (Z)-4-(2-iodophenyl)but-3-enoate (CID 138748697) is benzyl (Z)-4-(2-iodophenyl)but-3-enoate.
What is the SMILES notation for benzyl (Z)-4-(2-iodophenyl)but-3-enoate?
The canonical SMILES for benzyl (Z)-4-(2-iodophenyl)but-3-enoate is O=C(C/C=C\c1ccccc1I)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-4-(2-iodophenyl)but-3-enoate?
The InChIKey is UWOFWCFVDNTWHV-POHAHGRESA-N. The full InChI is InChI=1S/C17H15IO2/c18-16-11-5-4-9-15(16)10-6-12-17(19)20-13-14-7-2-1-3-8-14/h1-11H,12-13H2/b10-6-.
What are the key properties of benzyl (Z)-4-(2-iodophenyl)but-3-enoate?
benzyl (Z)-4-(2-iodophenyl)but-3-enoate has a molecular weight of 378.21 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-4-(2-iodophenyl)but-3-enoate is sourced from PubChem (CID 138748697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).