5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride

C33H40ClNO3 — CID 18675943

IUPAC5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride
SMILESCCCCN(CCCC)CCOc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1.Cl
InChIInChI=1S/C33H39NO3.ClH/c1-3-5-19-34(20-6-4-2)21-22-37-30-15-7-25(8-16-30)23-33-31(26-9-12-28(35)13-10-26)17-11-27-24-29(36)14-18-32(27)33;/h7-18,24,35-36H,3-6,19-23H2,1-2H3;1H
InChIKeyUILICMGUGRYIDB-UHFFFAOYSA-N
MW534.14 g/mol
LogP8.21
Rot. Bonds13

About 5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride

5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride (PubChem CID 18675943) has the molecular formula C33H40ClNO3 and a molecular weight of 534.14 g/mol. Its IUPAC name is 5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride.

Molecular Properties

Compound Name5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride
PubChem CID18675943
Molecular FormulaC33H40ClNO3
Molecular Weight534.14 g/mol
Exact Mass533.27
IUPAC Name5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride
SMILESCCCCN(CCCC)CCOc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1.Cl
InChIInChI=1S/C33H39NO3.ClH/c1-3-5-19-34(20-6-4-2)21-22-37-30-15-7-25(8-16-30)23-33-31(26-9-12-28(35)13-10-26)17-11-27-24-29(36)14-18-32(27)33;/h7-18,24,35-36H,3-6,19-23H2,1-2H3;1H
InChIKeyUILICMGUGRYIDB-UHFFFAOYSA-N
XLogP8.21
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.14
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6-(3-hydroxypropoxy)naphthalen-2-ol
CID 57388462
6-(4-hydroxyphenyl)-5-[[4-(4-pyrrolidin-1-ylbutoxy)phenyl]methyl]naphthalen-2-ol
CID 18676010
6-(4-hydroxyphenyl)-5-[[4-(3-piperidin-4-ylpropoxy)phenyl]methyl]naphthalen-2-ol
CID 18675935
6-(4-hydroxyphenyl)-5-[[4-[3-(naphthalen-1-ylamino)propoxy]phenyl]methyl]naphthalen-2-ol
CID 12020304
6-(4-hydroxyphenyl)-5-[[4-[4-(naphthalen-1-ylamino)butoxy]phenyl]methyl]naphthalen-2-ol
CID 18676036
5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
CID 90953271
5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
CID 90915728
5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
CID 91488672
3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride
CID 22458863
6-(3-hydroxy-4-methylphenyl)-5-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]naphthalen-2-ol
CID 18182697
3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea
CID 18675998
4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol
CID 161487682

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride?
The IUPAC name of 5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride (CID 18675943) is 5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride.
What is the SMILES notation for 5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride?
The canonical SMILES for 5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride is CCCCN(CCCC)CCOc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1.Cl.
What is the InChIKey of 5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride?
The InChIKey is UILICMGUGRYIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO3.ClH/c1-3-5-19-34(20-6-4-2)21-22-37-30-15-7-25(8-16-30)23-33-31(26-9-12-28(35)13-10-26)17-11-27-24-29(36)14-18-32(27)33;/h7-18,24,35-36H,3-6,19-23H2,1-2H3;1H.
What are the key properties of 5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride?
5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride has a molecular weight of 534.14 g/mol, XLogP of 8.21, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride is sourced from PubChem (CID 18675943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).