5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol

C33H31NO3 — CID 90953271

IUPAC5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
SMILESOc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCCCC3=CN=CCC=C3)cc2)cc1
InChIInChI=1S/C33H31NO3/c35-28-12-9-26(10-13-28)31-17-11-27-22-29(36)14-18-32(27)33(31)21-24-7-15-30(16-8-24)37-20-4-2-6-25-5-1-3-19-34-23-25/h1,5,7-19,22-23,35-36H,2-4,6,20-21H2
InChIKeySZHHLDXKXIPSNG-UHFFFAOYSA-N
MW489.62 g/mol
LogP7.97
Rot. Bonds9

About 5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol

5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol (PubChem CID 90953271) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol.

Molecular Properties

Compound Name5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
PubChem CID90953271
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
SMILESOc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCCCC3=CN=CCC=C3)cc2)cc1
InChIInChI=1S/C33H31NO3/c35-28-12-9-26(10-13-28)31-17-11-27-22-29(36)14-18-32(27)33(31)21-24-7-15-30(16-8-24)37-20-4-2-6-25-5-1-3-19-34-23-25/h1,5,7-19,22-23,35-36H,2-4,6,20-21H2
InChIKeySZHHLDXKXIPSNG-UHFFFAOYSA-N
XLogP7.97
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
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
5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride
CID 18675943
6-(4-hydroxyphenyl)-5-[[4-[4-(naphthalen-1-ylamino)butoxy]phenyl]methyl]naphthalen-2-ol
CID 18676036
6-(4-hydroxyphenyl)-5-[[4-[3-(naphthalen-1-ylamino)propoxy]phenyl]methyl]naphthalen-2-ol
CID 12020304
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
5-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6-(3-hydroxypropoxy)naphthalen-2-ol
CID 57388462
1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea
CID 87947860

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
The IUPAC name of 5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol (CID 90953271) is 5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol.
What is the SMILES notation for 5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
The canonical SMILES for 5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol is Oc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCCCC3=CN=CCC=C3)cc2)cc1.
What is the InChIKey of 5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
The InChIKey is SZHHLDXKXIPSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3/c35-28-12-9-26(10-13-28)31-17-11-27-22-29(36)14-18-32(27)33(31)21-24-7-15-30(16-8-24)37-20-4-2-6-25-5-1-3-19-34-23-25/h1,5,7-19,22-23,35-36H,2-4,6,20-21H2.
What are the key properties of 5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol has a molecular weight of 489.62 g/mol, XLogP of 7.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(3H-azepin-6-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol is sourced from PubChem (CID 90953271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).