1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate

C21H20O6 — CID 174647558

IUPAC1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate
SMILESCC(=O)C(C(=O)Oc1ccccc1OCc1ccccc1)C(=O)OC1CC1
InChIInChI=1S/C21H20O6/c1-14(22)19(20(23)26-16-11-12-16)21(24)27-18-10-6-5-9-17(18)25-13-15-7-3-2-4-8-15/h2-10,16,19H,11-13H2,1H3
InChIKeyNEDODVATMXPRIJ-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.08
Rot. Bonds8

About 1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate

1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate (PubChem CID 174647558) has the molecular formula C21H20O6 and a molecular weight of 368.38 g/mol. Its IUPAC name is 1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate.

Molecular Properties

Compound Name1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate
PubChem CID174647558
Molecular FormulaC21H20O6
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Name1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate
SMILESCC(=O)C(C(=O)Oc1ccccc1OCc1ccccc1)C(=O)OC1CC1
InChIInChI=1S/C21H20O6/c1-14(22)19(20(23)26-16-11-12-16)21(24)27-18-10-6-5-9-17(18)25-13-15-7-3-2-4-8-15/h2-10,16,19H,11-13H2,1H3
InChIKeyNEDODVATMXPRIJ-UHFFFAOYSA-N
XLogP3.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-acetyl-3-oxobutanoate
CID 15496135
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 59850464
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
cyclobutyl 2-amino-3-phenylpropanoate;hydrochloride
CID 69387169
(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
CID 114341404
methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride
CID 165109762
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
CID 11990868

Frequently Asked Questions

What is the IUPAC name of 1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate?
The IUPAC name of 1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate (CID 174647558) is 1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate.
What is the SMILES notation for 1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate?
The canonical SMILES for 1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate is CC(=O)C(C(=O)Oc1ccccc1OCc1ccccc1)C(=O)OC1CC1.
What is the InChIKey of 1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate?
The InChIKey is NEDODVATMXPRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-14(22)19(20(23)26-16-11-12-16)21(24)27-18-10-6-5-9-17(18)25-13-15-7-3-2-4-8-15/h2-10,16,19H,11-13H2,1H3.
What are the key properties of 1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate?
1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate has a molecular weight of 368.38 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclopropyl 3-O-(2-phenylmethoxyphenyl) 2-acetylpropanedioate is sourced from PubChem (CID 174647558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).