1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate

C24H23NO5 — CID 163743019

IUPAC1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCCNc1ccccc1)c1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C24H23NO5/c26-23(29-16-15-25-21-7-3-1-4-8-21)19-11-13-20(14-12-19)24(27)30-18-17-28-22-9-5-2-6-10-22/h1-14,25H,15-18H2
InChIKeyLJKQWTFAODDSRJ-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.19
Rot. Bonds10

About 1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate

1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate (PubChem CID 163743019) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
PubChem CID163743019
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCCNc1ccccc1)c1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C24H23NO5/c26-23(29-16-15-25-21-7-3-1-4-8-21)19-11-13-20(14-12-19)24(27)30-18-17-28-22-9-5-2-6-10-22/h1-14,25H,15-18H2
InChIKeyLJKQWTFAODDSRJ-UHFFFAOYSA-N
XLogP4.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenoxypropylamino)benzamide
CID 60678988
2-phenoxyethyl 4-propan-2-yloxybenzoate
CID 23011936
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
2-methoxyethyl 4-(2-methoxyethylamino)benzoate
CID 66962973
2-phenoxyethyl 4-(cyanomethyl)benzoate
CID 82179689
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-benzoylbenzoate
CID 8534586
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid
CID 57119637

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate (CID 163743019) is 1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate is O=C(OCCNc1ccccc1)c1ccc(C(=O)OCCOc2ccccc2)cc1.
What is the InChIKey of 1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate?
The InChIKey is LJKQWTFAODDSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c26-23(29-16-15-25-21-7-3-1-4-8-21)19-11-13-20(14-12-19)24(27)30-18-17-28-22-9-5-2-6-10-22/h1-14,25H,15-18H2.
What are the key properties of 1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate?
1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 163743019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).