6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol

C37H38N2O4 — CID 18675931

IUPAC6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol
SMILESCOc1ccc(N2CCN(CCCOc3ccc(Cc4c(-c5ccc(O)cc5)ccc5cc(O)ccc45)cc3)CC2)cc1
InChIInChI=1S/C37H38N2O4/c1-42-33-15-8-30(9-16-33)39-22-20-38(21-23-39)19-2-24-43-34-13-3-27(4-14-34)25-37-35(28-5-10-31(40)11-6-28)17-7-29-26-32(41)12-18-36(29)37/h3-18,26,40-41H,2,19-25H2,1H3
InChIKeyGDONNBLFTUFNAA-UHFFFAOYSA-N
MW574.72 g/mol
LogP7.11
Rot. Bonds10

About 6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol

6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol (PubChem CID 18675931) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol
PubChem CID18675931
Molecular FormulaC37H38N2O4
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Name6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol
SMILESCOc1ccc(N2CCN(CCCOc3ccc(Cc4c(-c5ccc(O)cc5)ccc5cc(O)ccc45)cc3)CC2)cc1
InChIInChI=1S/C37H38N2O4/c1-42-33-15-8-30(9-16-33)39-22-20-38(21-23-39)19-2-24-43-34-13-3-27(4-14-34)25-37-35(28-5-10-31(40)11-6-28)17-7-29-26-32(41)12-18-36(29)37/h3-18,26,40-41H,2,19-25H2,1H3
InChIKeyGDONNBLFTUFNAA-UHFFFAOYSA-N
XLogP7.11
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol?
The IUPAC name of 6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol (CID 18675931) is 6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol.
What is the SMILES notation for 6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol?
The canonical SMILES for 6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol is COc1ccc(N2CCN(CCCOc3ccc(Cc4c(-c5ccc(O)cc5)ccc5cc(O)ccc45)cc3)CC2)cc1.
What is the InChIKey of 6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol?
The InChIKey is GDONNBLFTUFNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-42-33-15-8-30(9-16-33)39-22-20-38(21-23-39)19-2-24-43-34-13-3-27(4-14-34)25-37-35(28-5-10-31(40)11-6-28)17-7-29-26-32(41)12-18-36(29)37/h3-18,26,40-41H,2,19-25H2,1H3.
What are the key properties of 6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol?
6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol has a molecular weight of 574.72 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-5-[[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methyl]naphthalen-2-ol is sourced from PubChem (CID 18675931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).