[4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate

C31H40N2O4 — CID 129099505

IUPAC[4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate
SMILESCCOc1cc(N(CC)CC)ccc1OC(=O)c1ccccc1-c1ccc(N(CC)CC)cc1OCC
InChIInChI=1S/C31H40N2O4/c1-7-32(8-2)23-17-19-26(29(21-23)35-11-5)25-15-13-14-16-27(25)31(34)37-28-20-18-24(33(9-3)10-4)22-30(28)36-12-6/h13-22H,7-12H2,1-6H3
InChIKeyKWNODWKKWMDFEI-UHFFFAOYSA-N
MW504.67 g/mol
LogP7.06
Rot. Bonds13

About [4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate

[4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate (PubChem CID 129099505) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is [4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate.

Molecular Properties

Compound Name[4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate
PubChem CID129099505
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Name[4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate
SMILESCCOc1cc(N(CC)CC)ccc1OC(=O)c1ccccc1-c1ccc(N(CC)CC)cc1OCC
InChIInChI=1S/C31H40N2O4/c1-7-32(8-2)23-17-19-26(29(21-23)35-11-5)25-15-13-14-16-27(25)31(34)37-28-20-18-24(33(9-3)10-4)22-30(28)36-12-6/h13-22H,7-12H2,1-6H3
InChIKeyKWNODWKKWMDFEI-UHFFFAOYSA-N
XLogP7.06
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-4-ethylphenyl) 2-ethoxybenzoate
CID 176892639
(2-ethoxy-4-formylphenyl) 2-ethoxybenzoate
CID 23011379
[5-(diethylamino)-2-formylphenyl] 2-iodobenzoate
CID 4766734
N'-(3,4-diethoxyphenyl)-N,N,N'-triphenyloxamide
CID 141426633
[5-(diethylamino)-2-methylphenyl] benzoate
CID 129225541
[[amino-[2-(2-ethoxy-4-ethylphenyl)phenyl]methylidene]amino] phenyl carbonate
CID 173480206
pentan-3-yl 2-(2-ethoxyphenyl)benzoate
CID 118040088
2-(2-ethoxyphenyl)-5-fluorobenzoic acid
CID 55120835
2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid
CID 70973947
2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid
CID 19867988
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
[1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate
CID 19795572

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate?
The IUPAC name of [4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate (CID 129099505) is [4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate.
What is the SMILES notation for [4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate?
The canonical SMILES for [4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate is CCOc1cc(N(CC)CC)ccc1OC(=O)c1ccccc1-c1ccc(N(CC)CC)cc1OCC.
What is the InChIKey of [4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate?
The InChIKey is KWNODWKKWMDFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-7-32(8-2)23-17-19-26(29(21-23)35-11-5)25-15-13-14-16-27(25)31(34)37-28-20-18-24(33(9-3)10-4)22-30(28)36-12-6/h13-22H,7-12H2,1-6H3.
What are the key properties of [4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate?
[4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate has a molecular weight of 504.67 g/mol, XLogP of 7.06, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate is sourced from PubChem (CID 129099505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).