2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate

C35H55NO6 — CID 54519256

IUPAC2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate
SMILESCCCCCCCCCCOc1cc(OCCCCCCc2cccc(O)c2O)cc(C(=O)OCCN(CC)CC)c1
InChIInChI=1S/C35H55NO6/c1-4-7-8-9-10-11-13-16-23-40-31-26-30(35(39)42-25-22-36(5-2)6-3)27-32(28-31)41-24-17-14-12-15-19-29-20-18-21-33(37)34(29)38/h18,20-21,26-28,37-38H,4-17,19,22-25H2,1-3H3
InChIKeyYOPNNRFPLPHAON-UHFFFAOYSA-N
MW585.83 g/mol
LogP8.30
Rot. Bonds24

About 2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate

2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate (PubChem CID 54519256) has the molecular formula C35H55NO6 and a molecular weight of 585.83 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate
PubChem CID54519256
Molecular FormulaC35H55NO6
Molecular Weight585.83 g/mol
Exact Mass585.40
IUPAC Name2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate
SMILESCCCCCCCCCCOc1cc(OCCCCCCc2cccc(O)c2O)cc(C(=O)OCCN(CC)CC)c1
InChIInChI=1S/C35H55NO6/c1-4-7-8-9-10-11-13-16-23-40-31-26-30(35(39)42-25-22-36(5-2)6-3)27-32(28-31)41-24-17-14-12-15-19-29-20-18-21-33(37)34(29)38/h18,20-21,26-28,37-38H,4-17,19,22-25H2,1-3H3
InChIKeyYOPNNRFPLPHAON-UHFFFAOYSA-N
XLogP8.30
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.83
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)ethyl 3-propoxybenzoate
CID 175666282
benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
CID 15233477
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
2-(diethylamino)ethyl 2-amino-3-butylbenzoate
CID 174487618
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 6421402
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate (CID 54519256) is 2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate is CCCCCCCCCCOc1cc(OCCCCCCc2cccc(O)c2O)cc(C(=O)OCCN(CC)CC)c1.
What is the InChIKey of 2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate?
The InChIKey is YOPNNRFPLPHAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO6/c1-4-7-8-9-10-11-13-16-23-40-31-26-30(35(39)42-25-22-36(5-2)6-3)27-32(28-31)41-24-17-14-12-15-19-29-20-18-21-33(37)34(29)38/h18,20-21,26-28,37-38H,4-17,19,22-25H2,1-3H3.
What are the key properties of 2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate?
2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate has a molecular weight of 585.83 g/mol, XLogP of 8.30, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate is sourced from PubChem (CID 54519256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).