8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol

C28H29NO3 — CID 155559518

IUPAC8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol
SMILESCCN1CC[C@H](Oc2ccc(C3=C(c4ccc(O)cc4)CCc4ccc(O)cc43)cc2)C1
InChIInChI=1S/C28H29NO3/c1-2-29-16-15-25(18-29)32-24-12-6-21(7-13-24)28-26(19-3-9-22(30)10-4-19)14-8-20-5-11-23(31)17-27(20)28/h3-7,9-13,17,25,30-31H,2,8,14-16,18H2,1H3/t25-/m0/s1
InChIKeySTOYEWQIUIMLLV-VWLOTQADSA-N
MW427.54 g/mol
LogP5.48
Rot. Bonds5

About 8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol

8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol (PubChem CID 155559518) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol
PubChem CID155559518
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol
SMILESCCN1CC[C@H](Oc2ccc(C3=C(c4ccc(O)cc4)CCc4ccc(O)cc43)cc2)C1
InChIInChI=1S/C28H29NO3/c1-2-29-16-15-25(18-29)32-24-12-6-21(7-13-24)28-26(19-3-9-22(30)10-4-19)14-8-20-5-11-23(31)17-27(20)28/h3-7,9-13,17,25,30-31H,2,8,14-16,18H2,1H3/t25-/m0/s1
InChIKeySTOYEWQIUIMLLV-VWLOTQADSA-N
XLogP5.48
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol?
The IUPAC name of 8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol (CID 155559518) is 8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol.
What is the SMILES notation for 8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol?
The canonical SMILES for 8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol is CCN1CC[C@H](Oc2ccc(C3=C(c4ccc(O)cc4)CCc4ccc(O)cc43)cc2)C1.
What is the InChIKey of 8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol?
The InChIKey is STOYEWQIUIMLLV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29NO3/c1-2-29-16-15-25(18-29)32-24-12-6-21(7-13-24)28-26(19-3-9-22(30)10-4-19)14-8-20-5-11-23(31)17-27(20)28/h3-7,9-13,17,25,30-31H,2,8,14-16,18H2,1H3/t25-/m0/s1.
What are the key properties of 8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol?
8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol has a molecular weight of 427.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3S)-1-ethylpyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol is sourced from PubChem (CID 155559518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).