benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate

C22H16Cl2O3 — CID 18515070

IUPACbenzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
SMILESO=C(OCc1ccccc1)C(C(=O)c1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C22H16Cl2O3/c23-17-12-7-13-18(24)20(17)21(25)19(16-10-5-2-6-11-16)22(26)27-14-15-8-3-1-4-9-15/h1-13,19H,14H2
InChIKeyRMEMMJQBTMVLGH-UHFFFAOYSA-N
MW399.27 g/mol
LogP5.70
Rot. Bonds6

About benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate

benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate (PubChem CID 18515070) has the molecular formula C22H16Cl2O3 and a molecular weight of 399.27 g/mol. Its IUPAC name is benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
PubChem CID18515070
Molecular FormulaC22H16Cl2O3
Molecular Weight399.27 g/mol
Exact Mass398.05
IUPAC Namebenzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
SMILESO=C(OCc1ccccc1)C(C(=O)c1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C22H16Cl2O3/c23-17-12-7-13-18(24)20(17)21(25)19(16-10-5-2-6-11-16)22(26)27-14-15-8-3-1-4-9-15/h1-13,19H,14H2
InChIKeyRMEMMJQBTMVLGH-UHFFFAOYSA-N
XLogP5.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.27
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 172863601
(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate
CID 129239472
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161092861
benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
CID 6975658
2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514158
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 161276355
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
(2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate
CID 129239263
benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate?
The IUPAC name of benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate (CID 18515070) is benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate?
The canonical SMILES for benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate is O=C(OCc1ccccc1)C(C(=O)c1c(Cl)cccc1Cl)c1ccccc1.
What is the InChIKey of benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate?
The InChIKey is RMEMMJQBTMVLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2O3/c23-17-12-7-13-18(24)20(17)21(25)19(16-10-5-2-6-11-16)22(26)27-14-15-8-3-1-4-9-15/h1-13,19H,14H2.
What are the key properties of benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate?
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate has a molecular weight of 399.27 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 18515070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).