iodo 2-phenoxyprop-2-enoate

C9H7IO3 — CID 163654850

IUPACiodo 2-phenoxyprop-2-enoate
SMILESC=C(Oc1ccccc1)C(=O)OI
InChIInChI=1S/C9H7IO3/c1-7(9(11)13-10)12-8-5-3-2-4-6-8/h2-6H,1H2
InChIKeyIPIDEPQYNAESOC-UHFFFAOYSA-N
MW290.06 g/mol
LogP2.47
Rot. Bonds3

About iodo 2-phenoxyprop-2-enoate

iodo 2-phenoxyprop-2-enoate (PubChem CID 163654850) has the molecular formula C9H7IO3 and a molecular weight of 290.06 g/mol. Its IUPAC name is iodo 2-phenoxyprop-2-enoate.

Molecular Properties

Compound Nameiodo 2-phenoxyprop-2-enoate
PubChem CID163654850
Molecular FormulaC9H7IO3
Molecular Weight290.06 g/mol
Exact Mass289.94
IUPAC Nameiodo 2-phenoxyprop-2-enoate
SMILESC=C(Oc1ccccc1)C(=O)OI
InChIInChI=1S/C9H7IO3/c1-7(9(11)13-10)12-8-5-3-2-4-6-8/h2-6H,1H2
InChIKeyIPIDEPQYNAESOC-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.06
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-phenoxyprop-2-enoate
CID 141223374
phenyl 2-iodoprop-2-enoate
CID 71551534
2-phenoxyprop-2-enethioic S-acid
CID 156524752
methyl 2-phenoxyprop-2-enoate;toluene
CID 174856414
S-amino 2-phenoxyprop-2-enethioate
CID 152902947
butyl 2-phenoxyprop-2-enoate
CID 134306076
diphenyl oxalate;ethane
CID 162013592
methanol;3-methylbuta-1,3-dien-2-yloxybenzene
CID 157443112
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
iron;phenyl carbonochloridate
CID 159914445
3-phenoxycarbonylbut-3-enoic acid
CID 23499954
phenyl 2-(trifluoromethyl)prop-2-enoate
CID 11413270

Frequently Asked Questions

What is the IUPAC name of iodo 2-phenoxyprop-2-enoate?
The IUPAC name of iodo 2-phenoxyprop-2-enoate (CID 163654850) is iodo 2-phenoxyprop-2-enoate.
What is the SMILES notation for iodo 2-phenoxyprop-2-enoate?
The canonical SMILES for iodo 2-phenoxyprop-2-enoate is C=C(Oc1ccccc1)C(=O)OI.
What is the InChIKey of iodo 2-phenoxyprop-2-enoate?
The InChIKey is IPIDEPQYNAESOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IO3/c1-7(9(11)13-10)12-8-5-3-2-4-6-8/h2-6H,1H2.
What are the key properties of iodo 2-phenoxyprop-2-enoate?
iodo 2-phenoxyprop-2-enoate has a molecular weight of 290.06 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2-phenoxyprop-2-enoate is sourced from PubChem (CID 163654850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).