methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol

C19H21IO6 — CID 158623302

IUPACmethyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol
SMILESC=C(I)C(=O)OC.COC(=O)COc1ccccc1.Oc1ccccc1
InChIInChI=1S/C9H10O3.C6H6O.C4H5IO2/c1-11-9(10)7-12-8-5-3-2-4-6-8;7-6-4-2-1-3-5-6;1-3(5)4(6)7-2/h2-6H,7H2,1H3;1-5,7H;1H2,2H3
InChIKeyHYGQLTSZAVYJRW-UHFFFAOYSA-N
MW472.28 g/mol
LogP3.74
Rot. Bonds4

About methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol

methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol (PubChem CID 158623302) has the molecular formula C19H21IO6 and a molecular weight of 472.28 g/mol. Its IUPAC name is methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol.

Molecular Properties

Compound Namemethyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol
PubChem CID158623302
Molecular FormulaC19H21IO6
Molecular Weight472.28 g/mol
Exact Mass472.04
IUPAC Namemethyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol
SMILESC=C(I)C(=O)OC.COC(=O)COc1ccccc1.Oc1ccccc1
InChIInChI=1S/C9H10O3.C6H6O.C4H5IO2/c1-11-9(10)7-12-8-5-3-2-4-6-8;7-6-4-2-1-3-5-6;1-3(5)4(6)7-2/h2-6H,7H2,1H3;1-5,7H;1H2,2H3
InChIKeyHYGQLTSZAVYJRW-UHFFFAOYSA-N
XLogP3.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane
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CID 165077498
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
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bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)
CID 174488693
methyl 2-phenoxyethaneperoxoate
CID 57363881
methyl 2-[3-(3-hydroxybenzoyl)phenoxy]acetate
CID 14995071
methyl 2-[3-[(3,5-diphenylphenyl)methoxy]phenoxy]acetate
CID 139707056
propan-2-yl 2-phenoxyacetate
CID 11367560
phenol;2-phenoxy-1-phenylethanone
CID 161484281
methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998
phenyl 2-iodoprop-2-enoate
CID 71551534
methyl 2-(2-phenoxyethoxy)prop-2-enoate
CID 174353972

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol?
The IUPAC name of methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol (CID 158623302) is methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol.
What is the SMILES notation for methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol?
The canonical SMILES for methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol is C=C(I)C(=O)OC.COC(=O)COc1ccccc1.Oc1ccccc1.
What is the InChIKey of methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol?
The InChIKey is HYGQLTSZAVYJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C6H6O.C4H5IO2/c1-11-9(10)7-12-8-5-3-2-4-6-8;7-6-4-2-1-3-5-6;1-3(5)4(6)7-2/h2-6H,7H2,1H3;1-5,7H;1H2,2H3.
What are the key properties of methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol?
methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol has a molecular weight of 472.28 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol is sourced from PubChem (CID 158623302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).