1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine

C27H31Cl2NO3 — CID 91297138

IUPAC1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine
SMILESCC(=O)c1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1.CCOCC(C)(C)C.c1ccncc1
InChIInChI=1S/C15H10Cl2O2.C7H16O.C5H5N/c1-9(18)10-2-4-11(5-3-10)15(19)13-8-12(16)6-7-14(13)17;1-5-8-6-7(2,3)4;1-2-4-6-5-3-1/h2-8H,1H3;5-6H2,1-4H3;1-5H
InChIKeyPIIPZVQBYFBJGX-UHFFFAOYSA-N
MW488.46 g/mol
LogP7.58
Rot. Bonds5

About 1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine

1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine (PubChem CID 91297138) has the molecular formula C27H31Cl2NO3 and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine.

Molecular Properties

Compound Name1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine
PubChem CID91297138
Molecular FormulaC27H31Cl2NO3
Molecular Weight488.46 g/mol
Exact Mass487.17
IUPAC Name1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine
SMILESCC(=O)c1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1.CCOCC(C)(C)C.c1ccncc1
InChIInChI=1S/C15H10Cl2O2.C7H16O.C5H5N/c1-9(18)10-2-4-11(5-3-10)15(19)13-8-12(16)6-7-14(13)17;1-5-8-6-7(2,3)4;1-2-4-6-5-3-1/h2-8H,1H3;5-6H2,1-4H3;1-5H
InChIKeyPIIPZVQBYFBJGX-UHFFFAOYSA-N
XLogP7.58
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)ethanone;1-ethoxy-2,2-dimethylpropane;pyridine
CID 91346162
(2,5-dichlorophenyl)-[4-(1H-imidazol-2-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane
CID 91342881
(2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane
CID 90785876
4-[4-chloro-2-(ethoxymethoxy)benzoyl]benzoic acid
CID 142582925
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
(5-bromo-3-pyridinyl)-(2,5-dichlorophenyl)methanone
CID 43167259
[3-(2,5-dichlorobenzoyl)phenyl] 2,2-dimethylpropane-1-sulfonate
CID 87143319
(3-benzoyl-4-chlorophenyl)-(4-chlorophenyl)methanone
CID 18951954
3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
CID 79623384
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23793601
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
(2,5-dichlorophenyl)-(3,4-difluorophenyl)methanone
CID 43338246

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine?
The IUPAC name of 1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine (CID 91297138) is 1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine.
What is the SMILES notation for 1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine?
The canonical SMILES for 1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine is CC(=O)c1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1.CCOCC(C)(C)C.c1ccncc1.
What is the InChIKey of 1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine?
The InChIKey is PIIPZVQBYFBJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2O2.C7H16O.C5H5N/c1-9(18)10-2-4-11(5-3-10)15(19)13-8-12(16)6-7-14(13)17;1-5-8-6-7(2,3)4;1-2-4-6-5-3-1/h2-8H,1H3;5-6H2,1-4H3;1-5H.
What are the key properties of 1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine?
1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine has a molecular weight of 488.46 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine is sourced from PubChem (CID 91297138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).