ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate

C18H17IO3 — CID 101469468

IUPACethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
SMILESCCOC(=O)/C(=C\I)[C@H](O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17IO3/c1-2-22-18(21)16(12-19)17(20)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12,17,20H,2H2,1H3/b16-12-/t17-/m1/s1
InChIKeyIBKWTUWIZFIIEF-TXQCQQFXSA-N
MW408.24 g/mol
LogP4.27
Rot. Bonds5

About ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate

ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate (PubChem CID 101469468) has the molecular formula C18H17IO3 and a molecular weight of 408.24 g/mol. Its IUPAC name is ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
PubChem CID101469468
Molecular FormulaC18H17IO3
Molecular Weight408.24 g/mol
Exact Mass408.02
IUPAC Nameethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
SMILESCCOC(=O)/C(=C\I)[C@H](O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17IO3/c1-2-22-18(21)16(12-19)17(20)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12,17,20H,2H2,1H3/b16-12-/t17-/m1/s1
InChIKeyIBKWTUWIZFIIEF-TXQCQQFXSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.27
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 (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate
CID 101377294
ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 101469464
ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 72834447
ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
CID 101377284
ethyl (E)-2-[hydroxy(phenyl)methyl]-3-(2-methoxyphenyl)prop-2-enoate
CID 46868667
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate (CID 101469468) is ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate is CCOC(=O)/C(=C\I)[C@H](O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate?
The InChIKey is IBKWTUWIZFIIEF-TXQCQQFXSA-N. The full InChI is InChI=1S/C18H17IO3/c1-2-22-18(21)16(12-19)17(20)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12,17,20H,2H2,1H3/b16-12-/t17-/m1/s1.
What are the key properties of ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate?
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate has a molecular weight of 408.24 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate is sourced from PubChem (CID 101469468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).