2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate

C19H20Cl2O5 — CID 175136143

IUPAC2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate
SMILESCc1cc(Cl)ccc1OC(C)(Oc1ccc(Cl)cc1C)C(=O)OCCO
InChIInChI=1S/C19H20Cl2O5/c1-12-10-14(20)4-6-16(12)25-19(3,18(23)24-9-8-22)26-17-7-5-15(21)11-13(17)2/h4-7,10-11,22H,8-9H2,1-3H3
InChIKeyXNEDNOFQXPIIKM-UHFFFAOYSA-N
MW399.27 g/mol
LogP4.32
Rot. Bonds7

About 2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate

2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate (PubChem CID 175136143) has the molecular formula C19H20Cl2O5 and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate
PubChem CID175136143
Molecular FormulaC19H20Cl2O5
Molecular Weight399.27 g/mol
Exact Mass398.07
IUPAC Name2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate
SMILESCc1cc(Cl)ccc1OC(C)(Oc1ccc(Cl)cc1C)C(=O)OCCO
InChIInChI=1S/C19H20Cl2O5/c1-12-10-14(20)4-6-16(12)25-19(3,18(23)24-9-8-22)26-17-7-5-15(21)11-13(17)2/h4-7,10-11,22H,8-9H2,1-3H3
InChIKeyXNEDNOFQXPIIKM-UHFFFAOYSA-N
XLogP4.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid
CID 154145035
1-(1-bromo-2-methylpropan-2-yl)oxy-4-chloro-2-methylbenzene
CID 82093771
1-O-butyl 3-O-(4-chloro-2-methylphenyl) 2,2-diethylpropanedioate
CID 91708920
(4-chloro-2-methylphenyl) 2-methoxyethyl carbonate
CID 91694190
2-(4-chloro-2-methylphenoxy)-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 115869894
1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
CID 91705917
4-chloro-2-methyl-1-(trifluoromethoxy)benzene;ethane
CID 143548597
4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene
CID 126727889
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate?
The IUPAC name of 2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate (CID 175136143) is 2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate.
What is the SMILES notation for 2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate?
The canonical SMILES for 2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate is Cc1cc(Cl)ccc1OC(C)(Oc1ccc(Cl)cc1C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate?
The InChIKey is XNEDNOFQXPIIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2O5/c1-12-10-14(20)4-6-16(12)25-19(3,18(23)24-9-8-22)26-17-7-5-15(21)11-13(17)2/h4-7,10-11,22H,8-9H2,1-3H3.
What are the key properties of 2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate?
2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate has a molecular weight of 399.27 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate is sourced from PubChem (CID 175136143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).