1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate

C21H25NO4 — CID 174592671

IUPAC1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate
SMILESCCc1cc(C(=O)OC)c(C(=O)Oc2ccccc2)c(N(C)C)c1CC
InChIInChI=1S/C21H25NO4/c1-6-14-13-17(20(23)25-5)18(19(22(3)4)16(14)7-2)21(24)26-15-11-9-8-10-12-15/h8-13H,6-7H2,1-5H3
InChIKeyCFAQAINJDBBQIN-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.88
Rot. Bonds6

About 1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate

1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate (PubChem CID 174592671) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate
PubChem CID174592671
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate
SMILESCCc1cc(C(=O)OC)c(C(=O)Oc2ccccc2)c(N(C)C)c1CC
InChIInChI=1S/C21H25NO4/c1-6-14-13-17(20(23)25-5)18(19(22(3)4)16(14)7-2)21(24)26-15-11-9-8-10-12-15/h8-13H,6-7H2,1-5H3
InChIKeyCFAQAINJDBBQIN-UHFFFAOYSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
CID 45113312
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
CID 175740531
triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate
CID 54533399
carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate
CID 159882393
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
dimethyl 4-(phenoxymethyl)-5-phenylbenzene-1,2-dicarboxylate
CID 101373230
diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate
CID 70005633
dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
CID 102133313
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
CID 18332104

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate (CID 174592671) is 1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate is CCc1cc(C(=O)OC)c(C(=O)Oc2ccccc2)c(N(C)C)c1CC.
What is the InChIKey of 1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate?
The InChIKey is CFAQAINJDBBQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-14-13-17(20(23)25-5)18(19(22(3)4)16(14)7-2)21(24)26-15-11-9-8-10-12-15/h8-13H,6-7H2,1-5H3.
What are the key properties of 1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate?
1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 174592671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).