[5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate

C13H15ClO4 — CID 174577742

IUPAC[5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate
SMILESCCC(=O)Oc1cc(Cl)ccc1OC[C@]1(C)CO1
InChIInChI=1S/C13H15ClO4/c1-3-12(15)18-11-6-9(14)4-5-10(11)16-7-13(2)8-17-13/h4-6H,3,7-8H2,1-2H3/t13-/m1/s1
InChIKeyMFNWHUMKWMFEFR-CYBMUJFWSA-N
MW270.71 g/mol
LogP2.82
Rot. Bonds5

About [5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate

[5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate (PubChem CID 174577742) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is [5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate.

Molecular Properties

Compound Name[5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate
PubChem CID174577742
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name[5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate
SMILESCCC(=O)Oc1cc(Cl)ccc1OC[C@]1(C)CO1
InChIInChI=1S/C13H15ClO4/c1-3-12(15)18-11-6-9(14)4-5-10(11)16-7-13(2)8-17-13/h4-6H,3,7-8H2,1-2H3/t13-/m1/s1
InChIKeyMFNWHUMKWMFEFR-CYBMUJFWSA-N
XLogP2.82
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-methylphenyl) propanoate
CID 131155608
[(2S)-2-methyloxiran-2-yl]methyl propanoate
CID 100919091
2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid
CID 87485339
[4-(2,4-dichlorophenoxy)phenyl] propanoate
CID 67553768
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
[4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate
CID 123382364
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
(2,4-difluorophenyl) propanoate
CID 18525986
(5-chloro-2-methoxyphenyl) methyl carbonate
CID 170342081
2-methyl-2-[(2-propan-2-ylphenoxy)methyl]oxirane
CID 66334758
ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167919736
2-methyl-2-[[3-[(2-methyloxiran-2-yl)methoxy]phenoxy]methyl]oxirane
CID 20706940

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate?
The IUPAC name of [5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate (CID 174577742) is [5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate.
What is the SMILES notation for [5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate?
The canonical SMILES for [5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate is CCC(=O)Oc1cc(Cl)ccc1OC[C@]1(C)CO1.
What is the InChIKey of [5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate?
The InChIKey is MFNWHUMKWMFEFR-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-3-12(15)18-11-6-9(14)4-5-10(11)16-7-13(2)8-17-13/h4-6H,3,7-8H2,1-2H3/t13-/m1/s1.
What are the key properties of [5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate?
[5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate has a molecular weight of 270.71 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate is sourced from PubChem (CID 174577742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).