2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate

C24H29ClO4 — CID 18514795

IUPAC2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
SMILESCOc1cccc(Cl)c1C(=O)C(C(=O)OCC(C)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H29ClO4/c1-16(14-24(2,3)4)15-29-23(27)20(17-10-7-6-8-11-17)22(26)21-18(25)12-9-13-19(21)28-5/h6-13,16,20H,14-15H2,1-5H3
InChIKeyASRMEBDYDLCXSN-UHFFFAOYSA-N
MW416.95 g/mol
LogP5.93
Rot. Bonds8

About 2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate

2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate (PubChem CID 18514795) has the molecular formula C24H29ClO4 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
PubChem CID18514795
Molecular FormulaC24H29ClO4
Molecular Weight416.95 g/mol
Exact Mass416.18
IUPAC Name2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
SMILESCOc1cccc(Cl)c1C(=O)C(C(=O)OCC(C)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H29ClO4/c1-16(14-24(2,3)4)15-29-23(27)20(17-10-7-6-8-11-17)22(26)21-18(25)12-9-13-19(21)28-5/h6-13,16,20H,14-15H2,1-5H3
InChIKeyASRMEBDYDLCXSN-UHFFFAOYSA-N
XLogP5.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
CID 158116368
ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 172863601
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161092861
2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515291
butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514158
oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 161276355
pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18515021
oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
CID 161323163
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one
CID 18514476
2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515031

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The IUPAC name of 2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate (CID 18514795) is 2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for 2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The canonical SMILES for 2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate is COc1cccc(Cl)c1C(=O)C(C(=O)OCC(C)CC(C)(C)C)c1ccccc1.
What is the InChIKey of 2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The InChIKey is ASRMEBDYDLCXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO4/c1-16(14-24(2,3)4)15-29-23(27)20(17-10-7-6-8-11-17)22(26)21-18(25)12-9-13-19(21)28-5/h6-13,16,20H,14-15H2,1-5H3.
What are the key properties of 2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate has a molecular weight of 416.95 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 18514795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).