2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane

C32H43F2NO4 — CID 159568558

IUPAC2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane
SMILESC.C.C.OC(CN(Cc1ccccc1)CC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C29H31F2NO4.3CH4/c30-22-8-12-26-20(14-22)6-10-28(35-26)24(33)17-32(16-19-4-2-1-3-5-19)18-25(34)29-11-7-21-15-23(31)9-13-27(21)36-29;;;/h1-5,8-9,12-15,24-25,28-29,33-34H,6-7,10-11,16-18H2;3*1H4
InChIKeyMHNCCUJHHIVNMF-UHFFFAOYSA-N
MW543.70 g/mol
LogP6.18
Rot. Bonds8

About 2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane

2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane (PubChem CID 159568558) has the molecular formula C32H43F2NO4 and a molecular weight of 543.70 g/mol. Its IUPAC name is 2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane.

Molecular Properties

Compound Name2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane
PubChem CID159568558
Molecular FormulaC32H43F2NO4
Molecular Weight543.70 g/mol
Exact Mass543.32
IUPAC Name2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane
SMILESC.C.C.OC(CN(Cc1ccccc1)CC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C29H31F2NO4.3CH4/c30-22-8-12-26-20(14-22)6-10-28(35-26)24(33)17-32(16-19-4-2-1-3-5-19)18-25(34)29-11-7-21-15-23(31)9-13-27(21)36-29;;;/h1-5,8-9,12-15,24-25,28-29,33-34H,6-7,10-11,16-18H2;3*1H4
InChIKeyMHNCCUJHHIVNMF-UHFFFAOYSA-N
XLogP6.18
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane?
The IUPAC name of 2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane (CID 159568558) is 2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane.
What is the SMILES notation for 2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane?
The canonical SMILES for 2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane is C.C.C.OC(CN(Cc1ccccc1)CC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1.
What is the InChIKey of 2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane?
The InChIKey is MHNCCUJHHIVNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO4.3CH4/c30-22-8-12-26-20(14-22)6-10-28(35-26)24(33)17-32(16-19-4-2-1-3-5-19)18-25(34)29-11-7-21-15-23(31)9-13-27(21)36-29;;;/h1-5,8-9,12-15,24-25,28-29,33-34H,6-7,10-11,16-18H2;3*1H4.
What are the key properties of 2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane?
2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane has a molecular weight of 543.70 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane is sourced from PubChem (CID 159568558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).