ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate

C19H25ClO5 — CID 141238086

IUPACethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate
SMILESCCCC(CCC)(Oc1ccc(Cl)cc1C1OC=CO1)C(=O)OCC
InChIInChI=1S/C19H25ClO5/c1-4-9-19(10-5-2,18(21)22-6-3)25-16-8-7-14(20)13-15(16)17-23-11-12-24-17/h7-8,11-13,17H,4-6,9-10H2,1-3H3
InChIKeyQGEXWIDEEXNNLH-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.14
Rot. Bonds9

About ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate

ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate (PubChem CID 141238086) has the molecular formula C19H25ClO5 and a molecular weight of 368.86 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate
PubChem CID141238086
Molecular FormulaC19H25ClO5
Molecular Weight368.86 g/mol
Exact Mass368.14
IUPAC Nameethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate
SMILESCCCC(CCC)(Oc1ccc(Cl)cc1C1OC=CO1)C(=O)OCC
InChIInChI=1S/C19H25ClO5/c1-4-9-19(10-5-2,18(21)22-6-3)25-16-8-7-14(20)13-15(16)17-23-11-12-24-17/h7-8,11-13,17H,4-6,9-10H2,1-3H3
InChIKeyQGEXWIDEEXNNLH-UHFFFAOYSA-N
XLogP5.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-chlorophenoxy)-2-propylpentanoate
CID 141284185
tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 59428069
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
ethyl 2-amino-2-(5-chloro-2-ethoxyphenyl)propanoate
CID 4026471
ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate
CID 117049944
ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839
ethyl 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-fluorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoate
CID 76568099
ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate
CID 60644149
2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate
CID 175136143
ethyl 2-(4-chloro-3-fluorophenoxy)-2,2-difluoroacetate
CID 82717095
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid
CID 69019894

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate?
The IUPAC name of ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate (CID 141238086) is ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate.
What is the SMILES notation for ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate?
The canonical SMILES for ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate is CCCC(CCC)(Oc1ccc(Cl)cc1C1OC=CO1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate?
The InChIKey is QGEXWIDEEXNNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO5/c1-4-9-19(10-5-2,18(21)22-6-3)25-16-8-7-14(20)13-15(16)17-23-11-12-24-17/h7-8,11-13,17H,4-6,9-10H2,1-3H3.
What are the key properties of ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate?
ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate has a molecular weight of 368.86 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate is sourced from PubChem (CID 141238086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).