(1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate

C24H21ClO5 — CID 70588424

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)OC(C)C(=O)c1ccccc1
InChIInChI=1S/C24H21ClO5/c1-16(23(26)18-6-4-3-5-7-18)29-24(27)17(2)28-20-12-14-22(15-13-20)30-21-10-8-19(25)9-11-21/h3-17H,1-2H3
InChIKeyMQHUXNOGKLTQMD-UHFFFAOYSA-N
MW424.88 g/mol
LogP5.71
Rot. Bonds8

About (1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate

(1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate (PubChem CID 70588424) has the molecular formula C24H21ClO5 and a molecular weight of 424.88 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
PubChem CID70588424
Molecular FormulaC24H21ClO5
Molecular Weight424.88 g/mol
Exact Mass424.11
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)OC(C)C(=O)c1ccccc1
InChIInChI=1S/C24H21ClO5/c1-16(23(26)18-6-4-3-5-7-18)29-24(27)17(2)28-20-12-14-22(15-13-20)30-21-10-8-19(25)9-11-21/h3-17H,1-2H3
InChIKeyMQHUXNOGKLTQMD-UHFFFAOYSA-N
XLogP5.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.88
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-chlorophenoxy)-1-phenylpropan-1-one
CID 94165642
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749903
1-phenyl-2-(4-propan-2-ylphenoxy)propan-1-one
CID 43411936
2,2-bis(4-chlorophenoxy)-1-phenylethanone
CID 54253239
2-(4-acetylphenoxy)-1-(4-chlorophenyl)propan-1-one
CID 60625305
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 16564578
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866266
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8864581
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872946
potassium [2-(4-chlorophenoxy)propanoyloxy-phenylmethyl]-hydroxyphosphinate
CID 141174626
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 88741989

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate (CID 70588424) is (1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)OC(C)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
The InChIKey is MQHUXNOGKLTQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClO5/c1-16(23(26)18-6-4-3-5-7-18)29-24(27)17(2)28-20-12-14-22(15-13-20)30-21-10-8-19(25)9-11-21/h3-17H,1-2H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
(1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate has a molecular weight of 424.88 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate is sourced from PubChem (CID 70588424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).