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

C31H27NO3 — CID 90915728

IUPAC5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
SMILESOc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCC3=CN=CCC=C3)cc2)cc1
InChIInChI=1S/C31H27NO3/c33-26-9-6-24(7-10-26)29-14-8-25-20-27(34)11-15-30(25)31(29)19-22-4-12-28(13-5-22)35-18-16-23-3-1-2-17-32-21-23/h1,3-15,17,20-21,33-34H,2,16,18-19H2
InChIKeyQKDZRYXDRRXUIR-UHFFFAOYSA-N
MW461.56 g/mol
LogP7.19
Rot. Bonds7

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

5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol (PubChem CID 90915728) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is 5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol.

Molecular Properties

Compound Name5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
PubChem CID90915728
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
SMILESOc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCC3=CN=CCC=C3)cc2)cc1
InChIInChI=1S/C31H27NO3/c33-26-9-6-24(7-10-26)29-14-8-25-20-27(34)11-15-30(25)31(29)19-22-4-12-28(13-5-22)35-18-16-23-3-1-2-17-32-21-23/h1,3-15,17,20-21,33-34H,2,16,18-19H2
InChIKeyQKDZRYXDRRXUIR-UHFFFAOYSA-N
XLogP7.19
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
The IUPAC name of 5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol (CID 90915728) is 5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol.
What is the SMILES notation for 5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
The canonical SMILES for 5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol is Oc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCC3=CN=CCC=C3)cc2)cc1.
What is the InChIKey of 5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
The InChIKey is QKDZRYXDRRXUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO3/c33-26-9-6-24(7-10-26)29-14-8-25-20-27(34)11-15-30(25)31(29)19-22-4-12-28(13-5-22)35-18-16-23-3-1-2-17-32-21-23/h1,3-15,17,20-21,33-34H,2,16,18-19H2.
What are the key properties of 5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol?
5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol has a molecular weight of 461.56 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3H-azepin-6-yl)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol is sourced from PubChem (CID 90915728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).