5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol

C30H32FNO3 — CID 130233199

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol
SMILESOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3cc(O)ccc3CCC2)cc1
InChIInChI=1S/C30H32FNO3/c31-16-2-17-32-18-15-27(20-32)35-26-13-8-23(9-14-26)30-28(22-5-10-24(33)11-6-22)4-1-3-21-7-12-25(34)19-29(21)30/h5-14,19,27,33-34H,1-4,15-18,20H2/t27-/m0/s1
InChIKeyBOUYTPSKRGKAOB-MHZLTWQESA-N
MW473.59 g/mol
LogP6.21
Rot. Bonds7

About 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol (PubChem CID 130233199) has the molecular formula C30H32FNO3 and a molecular weight of 473.59 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol
PubChem CID130233199
Molecular FormulaC30H32FNO3
Molecular Weight473.59 g/mol
Exact Mass473.24
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol
SMILESOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3cc(O)ccc3CCC2)cc1
InChIInChI=1S/C30H32FNO3/c31-16-2-17-32-18-15-27(20-32)35-26-13-8-23(9-14-26)30-28(22-5-10-24(33)11-6-22)4-1-3-21-7-12-25(34)19-29(21)30/h5-14,19,27,33-34H,1-4,15-18,20H2/t27-/m0/s1
InChIKeyBOUYTPSKRGKAOB-MHZLTWQESA-N
XLogP6.21
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 56.21
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 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol (CID 130233199) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol is Oc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3cc(O)ccc3CCC2)cc1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol?
The InChIKey is BOUYTPSKRGKAOB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32FNO3/c31-16-2-17-32-18-15-27(20-32)35-26-13-8-23(9-14-26)30-28(22-5-10-24(33)11-6-22)4-1-3-21-7-12-25(34)19-29(21)30/h5-14,19,27,33-34H,1-4,15-18,20H2/t27-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol has a molecular weight of 473.59 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-ol is sourced from PubChem (CID 130233199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).