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

C18H16BrIO3 — CID 91684855

IUPACethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1
InChIInChI=1S/C18H16BrIO3/c1-2-22-18(21)10-6-13-5-9-17(16(20)11-13)23-12-14-3-7-15(19)8-4-14/h3-11H,2,12H2,1H3/b10-6+
InChIKeySCXMJBCOOVFOTK-UXBLZVDNSA-N
MW487.13 g/mol
LogP5.21
Rot. Bonds6

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

ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate (PubChem CID 91684855) has the molecular formula C18H16BrIO3 and a molecular weight of 487.13 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
PubChem CID91684855
Molecular FormulaC18H16BrIO3
Molecular Weight487.13 g/mol
Exact Mass485.93
IUPAC Nameethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1
InChIInChI=1S/C18H16BrIO3/c1-2-22-18(21)10-6-13-5-9-17(16(20)11-13)23-12-14-3-7-15(19)8-4-14/h3-11H,2,12H2,1H3/b10-6+
InChIKeySCXMJBCOOVFOTK-UXBLZVDNSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.13
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684856
methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684654
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 141145499
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate
CID 141145497
prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684865
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
CID 54346207
3-(4-ethoxy-3-iodophenyl)prop-2-enoic acid
CID 53401759

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate (CID 91684855) is ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1.
What is the InChIKey of ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate?
The InChIKey is SCXMJBCOOVFOTK-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H16BrIO3/c1-2-22-18(21)10-6-13-5-9-17(16(20)11-13)23-12-14-3-7-15(19)8-4-14/h3-11H,2,12H2,1H3/b10-6+.
What are the key properties of ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate?
ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate has a molecular weight of 487.13 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate is sourced from PubChem (CID 91684855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).