1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol

C45H58N2O4 — CID 23050422

IUPAC1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol
SMILESCC1CC(C)(C)N(CC(O)COc2ccc(C(C)(C)c3ccc(OCC(O)CN4c5ccccc5C(C)CC4(C)C)cc3)cc2)c2ccccc21
InChIInChI=1S/C45H58N2O4/c1-31-25-43(3,4)46(41-15-11-9-13-39(31)41)27-35(48)29-50-37-21-17-33(18-22-37)45(7,8)34-19-23-38(24-20-34)51-30-36(49)28-47-42-16-12-10-14-40(42)32(2)26-44(47,5)6/h9-24,31-32,35-36,48-49H,25-30H2,1-8H3
InChIKeyDGGWLENNHDWRFQ-UHFFFAOYSA-N
MW690.97 g/mol
LogP9.08
Rot. Bonds12

About 1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol

1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol (PubChem CID 23050422) has the molecular formula C45H58N2O4 and a molecular weight of 690.97 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol
PubChem CID23050422
Molecular FormulaC45H58N2O4
Molecular Weight690.97 g/mol
Exact Mass690.44
IUPAC Name1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol
SMILESCC1CC(C)(C)N(CC(O)COc2ccc(C(C)(C)c3ccc(OCC(O)CN4c5ccccc5C(C)CC4(C)C)cc3)cc2)c2ccccc21
InChIInChI=1S/C45H58N2O4/c1-31-25-43(3,4)46(41-15-11-9-13-39(31)41)27-35(48)29-50-37-21-17-33(18-22-37)45(7,8)34-19-23-38(24-20-34)51-30-36(49)28-47-42-16-12-10-14-40(42)32(2)26-44(47,5)6/h9-24,31-32,35-36,48-49H,25-30H2,1-8H3
InChIKeyDGGWLENNHDWRFQ-UHFFFAOYSA-N
XLogP9.08
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.97
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol (CID 23050422) is 1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol is CC1CC(C)(C)N(CC(O)COc2ccc(C(C)(C)c3ccc(OCC(O)CN4c5ccccc5C(C)CC4(C)C)cc3)cc2)c2ccccc21.
What is the InChIKey of 1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol?
The InChIKey is DGGWLENNHDWRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N2O4/c1-31-25-43(3,4)46(41-15-11-9-13-39(31)41)27-35(48)29-50-37-21-17-33(18-22-37)45(7,8)34-19-23-38(24-20-34)51-30-36(49)28-47-42-16-12-10-14-40(42)32(2)26-44(47,5)6/h9-24,31-32,35-36,48-49H,25-30H2,1-8H3.
What are the key properties of 1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol?
1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol has a molecular weight of 690.97 g/mol, XLogP of 9.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-ol is sourced from PubChem (CID 23050422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).