3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol

C30H39N3O6 — CID 122195666

IUPAC3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol
SMILESOc1ccc(C2=Cc3cc(CN4CCOCC4)c(O)c(CN4CCOCC4)c3OC2)cc1CN1CCOCC1
InChIInChI=1S/C30H39N3O6/c34-28-2-1-22(15-24(28)18-31-3-9-36-10-4-31)26-17-23-16-25(19-32-5-11-37-12-6-32)29(35)27(30(23)39-21-26)20-33-7-13-38-14-8-33/h1-2,15-17,34-35H,3-14,18-21H2
InChIKeyYXTJEEVXJXQDRC-UHFFFAOYSA-N
MW537.66 g/mol
LogP2.53
Rot. Bonds7

About 3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol

3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol (PubChem CID 122195666) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol.

Molecular Properties

Compound Name3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol
PubChem CID122195666
Molecular FormulaC30H39N3O6
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Name3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol
SMILESOc1ccc(C2=Cc3cc(CN4CCOCC4)c(O)c(CN4CCOCC4)c3OC2)cc1CN1CCOCC1
InChIInChI=1S/C30H39N3O6/c34-28-2-1-22(15-24(28)18-31-3-9-36-10-4-31)26-17-23-16-25(19-32-5-11-37-12-6-32)29(35)27(30(23)39-21-26)20-33-7-13-38-14-8-33/h1-2,15-17,34-35H,3-14,18-21H2
InChIKeyYXTJEEVXJXQDRC-UHFFFAOYSA-N
XLogP2.53
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,4,6-tris(morpholin-4-ylmethyl)phenol
CID 139658917
5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile
CID 15447864
4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol
CID 11779275
2-(morpholin-4-ylmethyl)-5-(piperidin-1-ylmethyl)benzene-1,4-diol
CID 90293198
4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657973
4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658055
4-(fluoren-9-ylidenemethyl)-2,6-bis(morpholin-4-ylmethyl)phenol
CID 16681691
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
3,4-dichloro-2-(morpholin-4-ylmethyl)phenol
CID 12823160
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
(3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
CID 127037835
2-(morpholin-4-ylmethyl)-4-[(E)-2-pyridin-2-ylethenyl]phenol
CID 135475870

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol?
The IUPAC name of 3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol (CID 122195666) is 3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol.
What is the SMILES notation for 3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol?
The canonical SMILES for 3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol is Oc1ccc(C2=Cc3cc(CN4CCOCC4)c(O)c(CN4CCOCC4)c3OC2)cc1CN1CCOCC1.
What is the InChIKey of 3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol?
The InChIKey is YXTJEEVXJXQDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6/c34-28-2-1-22(15-24(28)18-31-3-9-36-10-4-31)26-17-23-16-25(19-32-5-11-37-12-6-32)29(35)27(30(23)39-21-26)20-33-7-13-38-14-8-33/h1-2,15-17,34-35H,3-14,18-21H2.
What are the key properties of 3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol?
3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol has a molecular weight of 537.66 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol is sourced from PubChem (CID 122195666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).