prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate

C19H16BrIO3 — CID 91684856

IUPACprop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1
InChIInChI=1S/C19H16BrIO3/c1-2-11-23-19(22)10-6-14-5-9-18(17(21)12-14)24-13-15-3-7-16(20)8-4-15/h2-10,12H,1,11,13H2/b10-6+
InChIKeyLPXOSZWSDFPADZ-UXBLZVDNSA-N
MW499.14 g/mol
LogP5.38
Rot. Bonds7

About prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate

prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate (PubChem CID 91684856) has the molecular formula C19H16BrIO3 and a molecular weight of 499.14 g/mol. Its IUPAC name is prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
PubChem CID91684856
Molecular FormulaC19H16BrIO3
Molecular Weight499.14 g/mol
Exact Mass497.93
IUPAC Nameprop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1
InChIInChI=1S/C19H16BrIO3/c1-2-11-23-19(22)10-6-14-5-9-18(17(21)12-14)24-13-15-3-7-16(20)8-4-15/h2-10,12H,1,11,13H2/b10-6+
InChIKeyLPXOSZWSDFPADZ-UXBLZVDNSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.14
LogP ≤ 55.38
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684855
prop-2-enyl (E)-3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
CID 91685630
methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684654
prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684908
prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684865
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684680
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
CID 91684850
(E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91684890
ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate
CID 141145497
prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
CID 71654195

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate (CID 91684856) is prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate is C=CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1.
What is the InChIKey of prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate?
The InChIKey is LPXOSZWSDFPADZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H16BrIO3/c1-2-11-23-19(22)10-6-14-5-9-18(17(21)12-14)24-13-15-3-7-16(20)8-4-15/h2-10,12H,1,11,13H2/b10-6+.
What are the key properties of prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate?
prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate has a molecular weight of 499.14 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate is sourced from PubChem (CID 91684856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).