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

C29H30FNO3 — CID 134521164

IUPAC8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol
SMILESOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3cc(O)ccc3CC2)cc1
InChIInChI=1S/C29H30FNO3/c30-15-1-16-31-17-14-26(19-31)34-25-11-5-22(6-12-25)29-27(20-2-8-23(32)9-3-20)13-7-21-4-10-24(33)18-28(21)29/h2-6,8-12,18,26,32-33H,1,7,13-17,19H2/t26-/m0/s1
InChIKeyKMPCNSDMKUQNHK-SANMLTNESA-N
MW459.56 g/mol
LogP5.82
Rot. Bonds7

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

8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol (PubChem CID 134521164) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol
PubChem CID134521164
Molecular FormulaC29H30FNO3
Molecular Weight459.56 g/mol
Exact Mass459.22
IUPAC Name8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol
SMILESOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3cc(O)ccc3CC2)cc1
InChIInChI=1S/C29H30FNO3/c30-15-1-16-31-17-14-26(19-31)34-25-11-5-22(6-12-25)29-27(20-2-8-23(32)9-3-20)13-7-21-4-10-24(33)18-28(21)29/h2-6,8-12,18,26,32-33H,1,7,13-17,19H2/t26-/m0/s1
InChIKeyKMPCNSDMKUQNHK-SANMLTNESA-N
XLogP5.82
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Gsk5182
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CID 9803972

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol?
The IUPAC name of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol (CID 134521164) is 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol.
What is the SMILES notation for 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol?
The canonical SMILES for 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol is Oc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3cc(O)ccc3CC2)cc1.
What is the InChIKey of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol?
The InChIKey is KMPCNSDMKUQNHK-SANMLTNESA-N. The full InChI is InChI=1S/C29H30FNO3/c30-15-1-16-31-17-14-26(19-31)34-25-11-5-22(6-12-25)29-27(20-2-8-23(32)9-3-20)13-7-21-4-10-24(33)18-28(21)29/h2-6,8-12,18,26,32-33H,1,7,13-17,19H2/t26-/m0/s1.
What are the key properties of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol?
8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol has a molecular weight of 459.56 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(4-hydroxyphenyl)-5,6-dihydronaphthalen-2-ol is sourced from PubChem (CID 134521164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).