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

C29H31NO3 — CID 155529729

IUPAC7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol
SMILESCCCN1CC[C@H](Oc2ccc(C3=C(c4ccc(O)cc4)CCc4ccc(O)cc43)cc2)C1
InChIInChI=1S/C29H31NO3/c1-2-16-30-17-15-26(19-30)33-25-12-6-22(7-13-25)29-27(20-3-9-23(31)10-4-20)14-8-21-5-11-24(32)18-28(21)29/h3-7,9-13,18,26,31-32H,2,8,14-17,19H2,1H3/t26-/m0/s1
InChIKeyNPMSBEJMAFEJTN-SANMLTNESA-N
MW441.57 g/mol
LogP5.87
Rot. Bonds6

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

7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol (PubChem CID 155529729) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol
PubChem CID155529729
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol
SMILESCCCN1CC[C@H](Oc2ccc(C3=C(c4ccc(O)cc4)CCc4ccc(O)cc43)cc2)C1
InChIInChI=1S/C29H31NO3/c1-2-16-30-17-15-26(19-30)33-25-12-6-22(7-13-25)29-27(20-3-9-23(31)10-4-20)14-8-21-5-11-24(32)18-28(21)29/h3-7,9-13,18,26,31-32H,2,8,14-17,19H2,1H3/t26-/m0/s1
InChIKeyNPMSBEJMAFEJTN-SANMLTNESA-N
XLogP5.87
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.87
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 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol?
The IUPAC name of 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol (CID 155529729) is 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol.
What is the SMILES notation for 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol?
The canonical SMILES for 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol is CCCN1CC[C@H](Oc2ccc(C3=C(c4ccc(O)cc4)CCc4ccc(O)cc43)cc2)C1.
What is the InChIKey of 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol?
The InChIKey is NPMSBEJMAFEJTN-SANMLTNESA-N. The full InChI is InChI=1S/C29H31NO3/c1-2-16-30-17-15-26(19-30)33-25-12-6-22(7-13-25)29-27(20-3-9-23(31)10-4-20)14-8-21-5-11-24(32)18-28(21)29/h3-7,9-13,18,26,31-32H,2,8,14-17,19H2,1H3/t26-/m0/s1.
What are the key properties of 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol?
7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol has a molecular weight of 441.57 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxyphenyl)-8-[4-[(3S)-1-propylpyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-ol is sourced from PubChem (CID 155529729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).