4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol

C25H26ClNO2 — CID 54251116

IUPAC4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol
SMILESCN(CCc1cccc(Cl)c1)CC1CC(c2ccccc2)Oc2cc(O)ccc21
InChIInChI=1S/C25H26ClNO2/c1-27(13-12-18-6-5-9-21(26)14-18)17-20-15-24(19-7-3-2-4-8-19)29-25-16-22(28)10-11-23(20)25/h2-11,14,16,20,24,28H,12-13,15,17H2,1H3
InChIKeyQWUWRXBQGZHHAK-UHFFFAOYSA-N
MW407.94 g/mol
LogP5.83
Rot. Bonds6

About 4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol

4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol (PubChem CID 54251116) has the molecular formula C25H26ClNO2 and a molecular weight of 407.94 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol
PubChem CID54251116
Molecular FormulaC25H26ClNO2
Molecular Weight407.94 g/mol
Exact Mass407.17
IUPAC Name4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol
SMILESCN(CCc1cccc(Cl)c1)CC1CC(c2ccccc2)Oc2cc(O)ccc21
InChIInChI=1S/C25H26ClNO2/c1-27(13-12-18-6-5-9-21(26)14-18)17-20-15-24(19-7-3-2-4-8-19)29-25-16-22(28)10-11-23(20)25/h2-11,14,16,20,24,28H,12-13,15,17H2,1H3
InChIKeyQWUWRXBQGZHHAK-UHFFFAOYSA-N
XLogP5.83
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of 4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol (CID 54251116) is 4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for 4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol is CN(CCc1cccc(Cl)c1)CC1CC(c2ccccc2)Oc2cc(O)ccc21.
What is the InChIKey of 4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is QWUWRXBQGZHHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2/c1-27(13-12-18-6-5-9-21(26)14-18)17-20-15-24(19-7-3-2-4-8-19)29-25-16-22(28)10-11-23(20)25/h2-11,14,16,20,24,28H,12-13,15,17H2,1H3.
What are the key properties of 4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol?
4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 407.94 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)ethyl-methylamino]methyl]-2-phenyl-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 54251116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).