5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol

C30H32FNO2 — CID 130232400

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H32FNO2/c31-17-5-18-32-19-16-27(21-32)34-26-13-10-23(11-14-26)30-28(22-6-2-1-3-7-22)9-4-8-24-20-25(33)12-15-29(24)30/h1-3,6-7,10-15,20,27,33H,4-5,8-9,16-19,21H2/t27-/m0/s1
InChIKeyCGHHEBDKJZDTRQ-MHZLTWQESA-N
MW457.59 g/mol
LogP6.50
Rot. Bonds7

About 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232400) has the molecular formula C30H32FNO2 and a molecular weight of 457.59 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232400
Molecular FormulaC30H32FNO2
Molecular Weight457.59 g/mol
Exact Mass457.24
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H32FNO2/c31-17-5-18-32-19-16-27(21-32)34-26-13-10-23(11-14-26)30-28(22-6-2-1-3-7-22)9-4-8-24-20-25(33)12-15-29(24)30/h1-3,6-7,10-15,20,27,33H,4-5,8-9,16-19,21H2/t27-/m0/s1
InChIKeyCGHHEBDKJZDTRQ-MHZLTWQESA-N
XLogP6.50
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232400) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is CGHHEBDKJZDTRQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32FNO2/c31-17-5-18-32-19-16-27(21-32)34-26-13-10-23(11-14-26)30-28(22-6-2-1-3-7-22)9-4-8-24-20-25(33)12-15-29(24)30/h1-3,6-7,10-15,20,27,33H,4-5,8-9,16-19,21H2/t27-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 457.59 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).