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

C35H34N2O4 — CID 18675946

IUPAC6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol
SMILESOc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCN3CCN(c4ccc(O)cc4)CC3)cc2)cc1
InChIInChI=1S/C35H34N2O4/c38-29-8-3-26(4-9-29)33-15-5-27-24-31(40)12-16-34(27)35(33)23-25-1-13-32(14-2-25)41-22-21-36-17-19-37(20-18-36)28-6-10-30(39)11-7-28/h1-16,24,38-40H,17-23H2
InChIKeyDPURISRQLDJDIP-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.42
Rot. Bonds8

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

6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol (PubChem CID 18675946) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol
PubChem CID18675946
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Name6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol
SMILESOc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCN3CCN(c4ccc(O)cc4)CC3)cc2)cc1
InChIInChI=1S/C35H34N2O4/c38-29-8-3-26(4-9-29)33-15-5-27-24-31(40)12-16-34(27)35(33)23-25-1-13-32(14-2-25)41-22-21-36-17-19-37(20-18-36)28-6-10-30(39)11-7-28/h1-16,24,38-40H,17-23H2
InChIKeyDPURISRQLDJDIP-UHFFFAOYSA-N
XLogP6.42
TPSA76.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol?
The IUPAC name of 6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol (CID 18675946) is 6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol.
What is the SMILES notation for 6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol?
The canonical SMILES for 6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol is Oc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCN3CCN(c4ccc(O)cc4)CC3)cc2)cc1.
What is the InChIKey of 6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol?
The InChIKey is DPURISRQLDJDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O4/c38-29-8-3-26(4-9-29)33-15-5-27-24-31(40)12-16-34(27)35(33)23-25-1-13-32(14-2-25)41-22-21-36-17-19-37(20-18-36)28-6-10-30(39)11-7-28/h1-16,24,38-40H,17-23H2.
What are the key properties of 6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol?
6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol has a molecular weight of 546.67 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-5-[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl]naphthalen-2-ol is sourced from PubChem (CID 18675946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).