[6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

C31H33NO4 — CID 18182717

IUPAC[6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESO=C(C1=C(c2cccc(O)c2)CCc2cc(O)ccc21)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C31H33NO4/c33-25-7-4-6-23(20-25)28-14-10-24-21-26(34)11-15-29(24)30(28)31(35)22-8-12-27(13-9-22)36-19-5-18-32-16-2-1-3-17-32/h4,6-9,11-13,15,20-21,33-34H,1-3,5,10,14,16-19H2
InChIKeyOTKFRZCUUJBVDH-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.09
Rot. Bonds8

About [6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

[6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (PubChem CID 18182717) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is [6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
PubChem CID18182717
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name[6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESO=C(C1=C(c2cccc(O)c2)CCc2cc(O)ccc21)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C31H33NO4/c33-25-7-4-6-23(20-25)28-14-10-24-21-26(34)11-15-29(24)30(28)31(35)22-8-12-27(13-9-22)36-19-5-18-32-16-2-1-3-17-32/h4,6-9,11-13,15,20-21,33-34H,1-3,5,10,14,16-19H2
InChIKeyOTKFRZCUUJBVDH-UHFFFAOYSA-N
XLogP6.09
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 67725962
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
[2-(3-fluorophenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
CID 68950038
(2,8-dihydroxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 139932229
[8-hydroxy-3-(4-hydroxyphenyl)-6H-isoindolo[2,1-a]indol-11-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 139932268
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 53231551
[2-(2,6-difluorophenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 67004256
5-[4-hydroxy-2-[4-(2-piperidin-1-ylethoxy)anilino]phenyl]-2,3-dihydroinden-1-one
CID 23087243
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
[2-(3,4-dihydroxyphenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362234
(3-hydroxyphenyl)-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-inden-2-yl]methanone
CID 21442611

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (CID 18182717) is [6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is O=C(C1=C(c2cccc(O)c2)CCc2cc(O)ccc21)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of [6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The InChIKey is OTKFRZCUUJBVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c33-25-7-4-6-23(20-25)28-14-10-24-21-26(34)11-15-29(24)30(28)31(35)22-8-12-27(13-9-22)36-19-5-18-32-16-2-1-3-17-32/h4,6-9,11-13,15,20-21,33-34H,1-3,5,10,14,16-19H2.
What are the key properties of [6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
[6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone has a molecular weight of 483.61 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 18182717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).