(3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate

C18H19ClO5S — CID 46911390

IUPAC(3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate
SMILESCC(C)(CO)COC(=O)COc1ccc(C(=O)c2cccs2)cc1Cl
InChIInChI=1S/C18H19ClO5S/c1-18(2,10-20)11-24-16(21)9-23-14-6-5-12(8-13(14)19)17(22)15-4-3-7-25-15/h3-8,20H,9-11H2,1-2H3
InChIKeyBDJPWBURXQVTPX-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.57
Rot. Bonds8

About (3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate

(3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate (PubChem CID 46911390) has the molecular formula C18H19ClO5S and a molecular weight of 382.87 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate
PubChem CID46911390
Molecular FormulaC18H19ClO5S
Molecular Weight382.87 g/mol
Exact Mass382.06
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate
SMILESCC(C)(CO)COC(=O)COc1ccc(C(=O)c2cccs2)cc1Cl
InChIInChI=1S/C18H19ClO5S/c1-18(2,10-20)11-24-16(21)9-23-14-6-5-12(8-13(14)19)17(22)15-4-3-7-25-15/h3-8,20H,9-11H2,1-2H3
InChIKeyBDJPWBURXQVTPX-UHFFFAOYSA-N
XLogP3.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chloro-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82052946
2-(2,4-dichlorophenoxy)-1-thiophen-2-ylethanone
CID 60625907
ethyl 2-[4-(thiophene-2-carbonyl)naphthalen-1-yl]oxyacetate
CID 54165251
(3-amino-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82152491
N-[3-[(3-chloro-4-ethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 1164621
methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
CID 61389131
(3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 137338195
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid
CID 14878288
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
(1-thiophen-2-ylethylideneamino) 2-(4-chloro-2-methylphenoxy)acetate
CID 4928280

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate (CID 46911390) is (3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate is CC(C)(CO)COC(=O)COc1ccc(C(=O)c2cccs2)cc1Cl.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate?
The InChIKey is BDJPWBURXQVTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO5S/c1-18(2,10-20)11-24-16(21)9-23-14-6-5-12(8-13(14)19)17(22)15-4-3-7-25-15/h3-8,20H,9-11H2,1-2H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate?
(3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate has a molecular weight of 382.87 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) 2-[2-chloro-4-(thiophene-2-carbonyl)phenoxy]acetate is sourced from PubChem (CID 46911390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).