4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate

C22H35NO6 — CID 59839532

IUPAC4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate
SMILESCCCCCCOCCOCCOC(=O)CCC(=O)Oc1ccc(N(C)C)cc1
InChIInChI=1S/C22H35NO6/c1-4-5-6-7-14-26-15-16-27-17-18-28-21(24)12-13-22(25)29-20-10-8-19(9-11-20)23(2)3/h8-11H,4-7,12-18H2,1-3H3
InChIKeyQZZXXGZVMOZYJK-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.59
Rot. Bonds16

About 4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate

4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate (PubChem CID 59839532) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate
PubChem CID59839532
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate
SMILESCCCCCCOCCOCCOC(=O)CCC(=O)Oc1ccc(N(C)C)cc1
InChIInChI=1S/C22H35NO6/c1-4-5-6-7-14-26-15-16-27-17-18-28-21(24)12-13-22(25)29-20-10-8-19(9-11-20)23(2)3/h8-11H,4-7,12-18H2,1-3H3
InChIKeyQZZXXGZVMOZYJK-UHFFFAOYSA-N
XLogP3.59
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate
CID 59839504
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate
CID 110193235
2-[4-(dimethylamino)phenyl]ethyl dodecanoate
CID 54169047
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate
CID 91716743
1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716750
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate?
The IUPAC name of 4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate (CID 59839532) is 4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate?
The canonical SMILES for 4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate is CCCCCCOCCOCCOC(=O)CCC(=O)Oc1ccc(N(C)C)cc1.
What is the InChIKey of 4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate?
The InChIKey is QZZXXGZVMOZYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6/c1-4-5-6-7-14-26-15-16-27-17-18-28-21(24)12-13-22(25)29-20-10-8-19(9-11-20)23(2)3/h8-11H,4-7,12-18H2,1-3H3.
What are the key properties of 4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate?
4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate has a molecular weight of 409.52 g/mol, XLogP of 3.59, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-(dimethylamino)phenyl] 1-O-[2-(2-hexoxyethoxy)ethyl] butanedioate is sourced from PubChem (CID 59839532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).