2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine

C42H50N4O7 — CID 162063780

IUPAC2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine
SMILESOc1cc(N2CCOCC2)ccc1Cc1ccc(N2CCOCC2)cc1O.c1cc2c(cc1N1CCOCC1)Oc1cc(N3CCOCC3)ccc1C2
InChIInChI=1S/C21H26N2O4.C21H24N2O3/c24-20-14-18(22-5-9-26-10-6-22)3-1-16(20)13-17-2-4-19(15-21(17)25)23-7-11-27-12-8-23;1-3-18(22-5-9-24-10-6-22)14-20-16(1)13-17-2-4-19(15-21(17)26-20)23-7-11-25-12-8-23/h1-4,14-15,24-25H,5-13H2;1-4,14-15H,5-13H2
InChIKeyZAELSFGHCBYLQV-UHFFFAOYSA-N
MW722.88 g/mol
LogP5.42
Rot. Bonds6

About 2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine

2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine (PubChem CID 162063780) has the molecular formula C42H50N4O7 and a molecular weight of 722.88 g/mol. Its IUPAC name is 2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine.

Molecular Properties

Compound Name2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine
PubChem CID162063780
Molecular FormulaC42H50N4O7
Molecular Weight722.88 g/mol
Exact Mass722.37
IUPAC Name2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine
SMILESOc1cc(N2CCOCC2)ccc1Cc1ccc(N2CCOCC2)cc1O.c1cc2c(cc1N1CCOCC1)Oc1cc(N3CCOCC3)ccc1C2
InChIInChI=1S/C21H26N2O4.C21H24N2O3/c24-20-14-18(22-5-9-26-10-6-22)3-1-16(20)13-17-2-4-19(15-21(17)25)23-7-11-27-12-8-23;1-3-18(22-5-9-24-10-6-22)14-20-16(1)13-17-2-4-19(15-21(17)26-20)23-7-11-25-12-8-23/h1-4,14-15,24-25H,5-13H2;1-4,14-15H,5-13H2
InChIKeyZAELSFGHCBYLQV-UHFFFAOYSA-N
XLogP5.42
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-morpholin-4-ylphenol
CID 84679971
3-(2-hydroxy-5-morpholin-4-ylphenyl)propanoic acid
CID 117380858
4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
CID 163692702
4-[3,5-dimethyl-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
CID 135200886
5-morpholin-4-yl-2-(4-morpholin-4-ylphenoxy)phenol
CID 124927616
[2-fluoro-4-(1,4-oxazepan-4-yl)phenyl]methanamine
CID 115366849
4-(4-ethyl-3-methylphenyl)morpholine
CID 71052308
N-(2-ethyl-5-morpholin-4-ylphenyl)hydroxylamine
CID 163917311
4-[3,5-dimethoxy-4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
CID 135200868
2-(hydroxymethyl)-5-piperazin-1-ylphenol
CID 84780243
1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
CID 55236036
4-morpholin-4-yl-2-(2-piperazin-1-ylethyl)phenol
CID 117470913

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine?
The IUPAC name of 2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine (CID 162063780) is 2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine.
What is the SMILES notation for 2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine?
The canonical SMILES for 2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine is Oc1cc(N2CCOCC2)ccc1Cc1ccc(N2CCOCC2)cc1O.c1cc2c(cc1N1CCOCC1)Oc1cc(N3CCOCC3)ccc1C2.
What is the InChIKey of 2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine?
The InChIKey is ZAELSFGHCBYLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.C21H24N2O3/c24-20-14-18(22-5-9-26-10-6-22)3-1-16(20)13-17-2-4-19(15-21(17)25)23-7-11-27-12-8-23;1-3-18(22-5-9-24-10-6-22)14-20-16(1)13-17-2-4-19(15-21(17)26-20)23-7-11-25-12-8-23/h1-4,14-15,24-25H,5-13H2;1-4,14-15H,5-13H2.
What are the key properties of 2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine?
2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine has a molecular weight of 722.88 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4-morpholin-4-ylphenyl)methyl]-5-morpholin-4-ylphenol;4-(6-morpholin-4-yl-9H-xanthen-3-yl)morpholine is sourced from PubChem (CID 162063780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).