methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate

C11H10FIO3 — CID 11232965

IUPACmethyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
SMILESCOC(=O)/C(=C\I)C(O)c1ccc(F)cc1
InChIInChI=1S/C11H10FIO3/c1-16-11(15)9(6-13)10(14)7-2-4-8(12)5-3-7/h2-6,10,14H,1H3/b9-6-
InChIKeyNCMWLYJUDPVFSN-TWGQIWQCSA-N
MW336.10 g/mol
LogP2.35
Rot. Bonds3

About methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate

methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate (PubChem CID 11232965) has the molecular formula C11H10FIO3 and a molecular weight of 336.10 g/mol. Its IUPAC name is methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
PubChem CID11232965
Molecular FormulaC11H10FIO3
Molecular Weight336.10 g/mol
Exact Mass335.97
IUPAC Namemethyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
SMILESCOC(=O)/C(=C\I)C(O)c1ccc(F)cc1
InChIInChI=1S/C11H10FIO3/c1-16-11(15)9(6-13)10(14)7-2-4-8(12)5-3-7/h2-6,10,14H,1H3/b9-6-
InChIKeyNCMWLYJUDPVFSN-TWGQIWQCSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.10
LogP ≤ 52.35
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 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 72834447
methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 15445673
methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101068971
(2R)-2-(4-fluorophenyl)-2-hydroxyacetic acid;methyl 2-(4-fluorophenyl)-2-hydroxyacetate
CID 161223884
ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 101469464
methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate
CID 102598500
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
methyl 2-(4-fluorophenyl)but-3-enoate
CID 146844756
methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate
CID 103257173

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The IUPAC name of methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate (CID 11232965) is methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate is COC(=O)/C(=C\I)C(O)c1ccc(F)cc1.
What is the InChIKey of methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The InChIKey is NCMWLYJUDPVFSN-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H10FIO3/c1-16-11(15)9(6-13)10(14)7-2-4-8(12)5-3-7/h2-6,10,14H,1H3/b9-6-.
What are the key properties of methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate has a molecular weight of 336.10 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate is sourced from PubChem (CID 11232965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).