ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate

C12H12BrIO3 — CID 101469464

IUPACethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
SMILESCCOC(=O)/C(=C\I)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrIO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-7,11,15H,2H2,1H3/b10-7-/t11-/m1/s1
InChIKeyVHWGSVIEUVSKMF-ZJRUKIMVSA-N
MW411.03 g/mol
LogP3.36
Rot. Bonds4

About ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate

ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate (PubChem CID 101469464) has the molecular formula C12H12BrIO3 and a molecular weight of 411.03 g/mol. Its IUPAC name is ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
PubChem CID101469464
Molecular FormulaC12H12BrIO3
Molecular Weight411.03 g/mol
Exact Mass409.90
IUPAC Nameethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
SMILESCCOC(=O)/C(=C\I)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrIO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-7,11,15H,2H2,1H3/b10-7-/t11-/m1/s1
InChIKeyVHWGSVIEUVSKMF-ZJRUKIMVSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.03
LogP ≤ 53.36
H-Bond Donors ≤ 51
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

ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 72834447
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate
CID 11958195
ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 101377289
ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388443
ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
CID 101377284
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate
CID 101377294
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate (CID 101469464) is ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate is CCOC(=O)/C(=C\I)[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The InChIKey is VHWGSVIEUVSKMF-ZJRUKIMVSA-N. The full InChI is InChI=1S/C12H12BrIO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-7,11,15H,2H2,1H3/b10-7-/t11-/m1/s1.
What are the key properties of ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate has a molecular weight of 411.03 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate is sourced from PubChem (CID 101469464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).