ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate

C20H23ClO3 — CID 12615976

IUPACethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(OC(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H23ClO3/c1-3-23-20(22)19(21)14-17-9-11-18(12-10-17)24-15(2)13-16-7-5-4-6-8-16/h4-12,15,19H,3,13-14H2,1-2H3
InChIKeyWHPINNUIXHIYBY-UHFFFAOYSA-N
MW346.85 g/mol
LogP4.41
Rot. Bonds8

About ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate

ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate (PubChem CID 12615976) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate
PubChem CID12615976
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Nameethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(OC(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H23ClO3/c1-3-23-20(22)19(21)14-17-9-11-18(12-10-17)24-15(2)13-16-7-5-4-6-8-16/h4-12,15,19H,3,13-14H2,1-2H3
InChIKeyWHPINNUIXHIYBY-UHFFFAOYSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.85
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-acetylphenyl)-2-chloropropanoate
CID 19752452
ethyl (2R)-2-ethoxy-3-[4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxyphenyl]propanoate
CID 69418001
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
methyl 2-chloro-3-(4-propylphenyl)propanoate
CID 83194984
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate?
The IUPAC name of ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate (CID 12615976) is ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate is CCOC(=O)C(Cl)Cc1ccc(OC(C)Cc2ccccc2)cc1.
What is the InChIKey of ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate?
The InChIKey is WHPINNUIXHIYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-3-23-20(22)19(21)14-17-9-11-18(12-10-17)24-15(2)13-16-7-5-4-6-8-16/h4-12,15,19H,3,13-14H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate?
ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate has a molecular weight of 346.85 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate is sourced from PubChem (CID 12615976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).