5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol

C33H31NO3 — CID 91488672

IUPAC5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
SMILESOc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCCCC3=CC=CCC=N3)cc2)cc1
InChIInChI=1S/C33H31NO3/c35-28-13-10-25(11-14-28)31-18-12-26-23-29(36)15-19-32(26)33(31)22-24-8-16-30(17-9-24)37-21-5-3-7-27-6-2-1-4-20-34-27/h1-2,6,8-20,23,35-36H,3-5,7,21-22H2
InChIKeyNBGGNGXOGZDEKT-UHFFFAOYSA-N
MW489.62 g/mol
LogP7.97
Rot. Bonds9

About 5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol

5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol (PubChem CID 91488672) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol.

Molecular Properties

Compound Name5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
PubChem CID91488672
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
SMILESOc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCCCC3=CC=CCC=N3)cc2)cc1
InChIInChI=1S/C33H31NO3/c35-28-13-10-25(11-14-28)31-18-12-26-23-29(36)15-19-32(26)33(31)22-24-8-16-30(17-9-24)37-21-5-3-7-27-6-2-1-4-20-34-27/h1-2,6,8-20,23,35-36H,3-5,7,21-22H2
InChIKeyNBGGNGXOGZDEKT-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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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
The IUPAC name of 5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol (CID 91488672) is 5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol.
What is the SMILES notation for 5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
The canonical SMILES for 5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol is Oc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCCCC3=CC=CCC=N3)cc2)cc1.
What is the InChIKey of 5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
The InChIKey is NBGGNGXOGZDEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3/c35-28-13-10-25(11-14-28)31-18-12-26-23-29(36)15-19-32(26)33(31)22-24-8-16-30(17-9-24)37-21-5-3-7-27-6-2-1-4-20-34-27/h1-2,6,8-20,23,35-36H,3-5,7,21-22H2.
What are the key properties of 5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
5-[[4-[4-(3H-azepin-7-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-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol is sourced from PubChem (CID 91488672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).