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

C35H34N2O4 — CID 18675937

IUPAC6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol
SMILESCOc1ccc(N2CCN(COc3ccc(Cc4c(-c5ccc(O)cc5)ccc5cc(O)ccc45)cc3)CC2)cc1
InChIInChI=1S/C35H34N2O4/c1-40-31-14-7-28(8-15-31)37-20-18-36(19-21-37)24-41-32-12-2-25(3-13-32)22-35-33(26-4-9-29(38)10-5-26)16-6-27-23-30(39)11-17-34(27)35/h2-17,23,38-39H,18-22,24H2,1H3
InChIKeyBPKXZEIXVKVRSF-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.68
Rot. Bonds8

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

6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol (PubChem CID 18675937) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol
PubChem CID18675937
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Name6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol
SMILESCOc1ccc(N2CCN(COc3ccc(Cc4c(-c5ccc(O)cc5)ccc5cc(O)ccc45)cc3)CC2)cc1
InChIInChI=1S/C35H34N2O4/c1-40-31-14-7-28(8-15-31)37-20-18-36(19-21-37)24-41-32-12-2-25(3-13-32)22-35-33(26-4-9-29(38)10-5-26)16-6-27-23-30(39)11-17-34(27)35/h2-17,23,38-39H,18-22,24H2,1H3
InChIKeyBPKXZEIXVKVRSF-UHFFFAOYSA-N
XLogP6.68
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol?
The IUPAC name of 6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol (CID 18675937) is 6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol.
What is the SMILES notation for 6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol?
The canonical SMILES for 6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol is COc1ccc(N2CCN(COc3ccc(Cc4c(-c5ccc(O)cc5)ccc5cc(O)ccc45)cc3)CC2)cc1.
What is the InChIKey of 6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol?
The InChIKey is BPKXZEIXVKVRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-40-31-14-7-28(8-15-31)37-20-18-36(19-21-37)24-41-32-12-2-25(3-13-32)22-35-33(26-4-9-29(38)10-5-26)16-6-27-23-30(39)11-17-34(27)35/h2-17,23,38-39H,18-22,24H2,1H3.
What are the key properties of 6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol?
6-(4-hydroxyphenyl)-5-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol has a molecular weight of 546.67 g/mol, XLogP of 6.68, 8 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-[[4-(4-methoxyphenyl)piperazin-1-yl]methoxy]phenyl]methyl]naphthalen-2-ol is sourced from PubChem (CID 18675937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).