[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

C13H14Cl2O4 — CID 70628472

IUPAC[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O4/c1-8(2)13(17)19-7-9(16)6-18-10-3-4-11(14)12(15)5-10/h3-5,9,16H,1,6-7H2,2H3
InChIKeyKUSKQRWVILAOKZ-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.85
Rot. Bonds6

About [3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 70628472) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is [3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID70628472
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O4/c1-8(2)13(17)19-7-9(16)6-18-10-3-4-11(14)12(15)5-10/h3-5,9,16H,1,6-7H2,2H3
InChIKeyKUSKQRWVILAOKZ-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[2-hydroxy-3-[3-(trifluoromethoxy)phenoxy]propyl] 2-methylprop-2-enoate
CID 177277226
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
[3-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 101084004
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]acetamide
CID 60900938
N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
CID 60632295
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174321
[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 155318353

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (CID 70628472) is [3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is KUSKQRWVILAOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c1-8(2)13(17)19-7-9(16)6-18-10-3-4-11(14)12(15)5-10/h3-5,9,16H,1,6-7H2,2H3.
What are the key properties of [3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 305.16 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 70628472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).