(2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate

C15H15Cl2IO4 — CID 141076071

IUPAC(2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OCC(Cl)CC(Cl)C(=O)Oc1ccccc1I
InChIInChI=1S/C15H15Cl2IO4/c1-9(2)14(19)21-8-10(16)7-11(17)15(20)22-13-6-4-3-5-12(13)18/h3-6,10-11H,1,7-8H2,2H3
InChIKeyJKWIRHNDYHJRCJ-UHFFFAOYSA-N
MW457.09 g/mol
LogP3.92
Rot. Bonds7

About (2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate

(2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate (PubChem CID 141076071) has the molecular formula C15H15Cl2IO4 and a molecular weight of 457.09 g/mol. Its IUPAC name is (2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate.

Molecular Properties

Compound Name(2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate
PubChem CID141076071
Molecular FormulaC15H15Cl2IO4
Molecular Weight457.09 g/mol
Exact Mass455.94
IUPAC Name(2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OCC(Cl)CC(Cl)C(=O)Oc1ccccc1I
InChIInChI=1S/C15H15Cl2IO4/c1-9(2)14(19)21-8-10(16)7-11(17)15(20)22-13-6-4-3-5-12(13)18/h3-6,10-11H,1,7-8H2,2H3
InChIKeyJKWIRHNDYHJRCJ-UHFFFAOYSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.09
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate
CID 171726363
[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 171726401
2-(2-iodophenyl)ethyl 2-methylprop-2-enoate;hydroiodide
CID 172855401
(2-iodophenyl) methyl carbonate
CID 102340361
(2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate
CID 139711594
(2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate
CID 69412555
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
(2-carbonochloridoylphenyl) 2-methylprop-2-enoate
CID 100943837
(3-hydroxy-2-iodophenyl) 2-methylprop-2-enoate
CID 162497593
(2-ethylphenyl)methyl 2-methylprop-2-enoate
CID 22748890
(2-iodophenyl) 3-bromopropanoate
CID 102051950
CID 67159219
CID 67159219

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate?
The IUPAC name of (2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate (CID 141076071) is (2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate.
What is the SMILES notation for (2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate?
The canonical SMILES for (2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate is C=C(C)C(=O)OCC(Cl)CC(Cl)C(=O)Oc1ccccc1I.
What is the InChIKey of (2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate?
The InChIKey is JKWIRHNDYHJRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2IO4/c1-9(2)14(19)21-8-10(16)7-11(17)15(20)22-13-6-4-3-5-12(13)18/h3-6,10-11H,1,7-8H2,2H3.
What are the key properties of (2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate?
(2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate has a molecular weight of 457.09 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate is sourced from PubChem (CID 141076071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).