2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol

C21H26ClNO4 — CID 3557460

IUPAC2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol
SMILESCCOc1cc2c(cc1OCC)C(c1cc(Cl)c(O)c(OCC)c1)NCC2
InChIInChI=1S/C21H26ClNO4/c1-4-25-17-10-13-7-8-23-20(15(13)12-18(17)26-5-2)14-9-16(22)21(24)19(11-14)27-6-3/h9-12,20,23-24H,4-8H2,1-3H3
InChIKeyIFUQBAKVTWMUSZ-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.48
Rot. Bonds7

About 2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol

2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol (PubChem CID 3557460) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol.

Molecular Properties

Compound Name2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol
PubChem CID3557460
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol
SMILESCCOc1cc2c(cc1OCC)C(c1cc(Cl)c(O)c(OCC)c1)NCC2
InChIInChI=1S/C21H26ClNO4/c1-4-25-17-10-13-7-8-23-20(15(13)12-18(17)26-5-2)14-9-16(22)21(24)19(11-14)27-6-3/h9-12,20,23-24H,4-8H2,1-3H3
InChIKeyIFUQBAKVTWMUSZ-UHFFFAOYSA-N
XLogP4.48
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol?
The IUPAC name of 2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol (CID 3557460) is 2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol.
What is the SMILES notation for 2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol?
The canonical SMILES for 2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol is CCOc1cc2c(cc1OCC)C(c1cc(Cl)c(O)c(OCC)c1)NCC2.
What is the InChIKey of 2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol?
The InChIKey is IFUQBAKVTWMUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-4-25-17-10-13-7-8-23-20(15(13)12-18(17)26-5-2)14-9-16(22)21(24)19(11-14)27-6-3/h9-12,20,23-24H,4-8H2,1-3H3.
What are the key properties of 2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol?
2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol has a molecular weight of 391.90 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-ethoxyphenol is sourced from PubChem (CID 3557460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).