(2-chloro-1-phenylethyl) 3-carboxyoxypropanoate

C12H13ClO5 — CID 175235803

IUPAC(2-chloro-1-phenylethyl) 3-carboxyoxypropanoate
SMILESO=C(O)OCCC(=O)OC(CCl)c1ccccc1
InChIInChI=1S/C12H13ClO5/c13-8-10(9-4-2-1-3-5-9)18-11(14)6-7-17-12(15)16/h1-5,10H,6-8H2,(H,15,16)
InChIKeyUWCBOPFPIDRNLM-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.59
Rot. Bonds6

About (2-chloro-1-phenylethyl) 3-carboxyoxypropanoate

(2-chloro-1-phenylethyl) 3-carboxyoxypropanoate (PubChem CID 175235803) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is (2-chloro-1-phenylethyl) 3-carboxyoxypropanoate.

Molecular Properties

Compound Name(2-chloro-1-phenylethyl) 3-carboxyoxypropanoate
PubChem CID175235803
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name(2-chloro-1-phenylethyl) 3-carboxyoxypropanoate
SMILESO=C(O)OCCC(=O)OC(CCl)c1ccccc1
InChIInChI=1S/C12H13ClO5/c13-8-10(9-4-2-1-3-5-9)18-11(14)6-7-17-12(15)16/h1-5,10H,6-8H2,(H,15,16)
InChIKeyUWCBOPFPIDRNLM-UHFFFAOYSA-N
XLogP2.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate
CID 11975171
(3-chloro-1-phenylpropyl) butanoate
CID 11230207
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
1-phenylpropyl 2-hydroxyacetate
CID 174847309
(2-hydroxy-1-phenylethyl) 2-hydroxy-2-phenylacetate
CID 91438959
2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid
CID 101455888
1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate
CID 91698627
4-phenyl-4-(trifluoromethoxy)butanamide
CID 70113430
(2-amino-1-phenylethyl) carbamate
CID 57066991
7-phenylnonyl hydrogen carbonate
CID 67180430
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1-phenylethyl) 3-carboxyoxypropanoate?
The IUPAC name of (2-chloro-1-phenylethyl) 3-carboxyoxypropanoate (CID 175235803) is (2-chloro-1-phenylethyl) 3-carboxyoxypropanoate.
What is the SMILES notation for (2-chloro-1-phenylethyl) 3-carboxyoxypropanoate?
The canonical SMILES for (2-chloro-1-phenylethyl) 3-carboxyoxypropanoate is O=C(O)OCCC(=O)OC(CCl)c1ccccc1.
What is the InChIKey of (2-chloro-1-phenylethyl) 3-carboxyoxypropanoate?
The InChIKey is UWCBOPFPIDRNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c13-8-10(9-4-2-1-3-5-9)18-11(14)6-7-17-12(15)16/h1-5,10H,6-8H2,(H,15,16).
What are the key properties of (2-chloro-1-phenylethyl) 3-carboxyoxypropanoate?
(2-chloro-1-phenylethyl) 3-carboxyoxypropanoate has a molecular weight of 272.68 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-phenylethyl) 3-carboxyoxypropanoate is sourced from PubChem (CID 175235803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).