2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate

C27H31NO5 — CID 160513933

IUPAC2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate
SMILESCCOC(=O)c1ccc(N(C)C)cc1.COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3.C11H15NO2/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h3-12H,1-2H3;5-8H,4H2,1-3H3
InChIKeyQTKAIBXTPVTVKH-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.94
Rot. Bonds8

About 2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate

2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate (PubChem CID 160513933) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate
PubChem CID160513933
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate
SMILESCCOC(=O)c1ccc(N(C)C)cc1.COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3.C11H15NO2/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h3-12H,1-2H3;5-8H,4H2,1-3H3
InChIKeyQTKAIBXTPVTVKH-UHFFFAOYSA-N
XLogP4.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
CID 158970570
CID 158970570
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
[2-(N-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519333
ethyl 4-(dimethylamino)benzoate;xanthen-9-one
CID 67481902
ethyl benzoate;toluene
CID 23150750
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
chloroethane;ethyl benzoate
CID 91175503

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate?
The IUPAC name of 2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate (CID 160513933) is 2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate.
What is the SMILES notation for 2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate?
The canonical SMILES for 2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate is CCOC(=O)c1ccc(N(C)C)cc1.COC(OC)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate?
The InChIKey is QTKAIBXTPVTVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.C11H15NO2/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h3-12H,1-2H3;5-8H,4H2,1-3H3.
What are the key properties of 2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate?
2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate has a molecular weight of 449.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1,2-diphenylethanone;ethyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 160513933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).