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

C31H33F2NO3 — CID 130232392

IUPAC6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
InChIInChI=1S/C31H33F2NO3/c1-36-30-13-8-23(19-29(30)33)27-5-2-4-22-18-24(35)9-12-28(22)31(27)21-6-10-25(11-7-21)37-26-14-17-34(20-26)16-3-15-32/h6-13,18-19,26,35H,2-5,14-17,20H2,1H3/t26-/m0/s1
InChIKeyJOGVMWOWLWIYFR-SANMLTNESA-N
MW505.61 g/mol
LogP6.65
Rot. Bonds8

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

6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232392) has the molecular formula C31H33F2NO3 and a molecular weight of 505.61 g/mol. Its IUPAC name is 6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232392
Molecular FormulaC31H33F2NO3
Molecular Weight505.61 g/mol
Exact Mass505.24
IUPAC Name6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
InChIInChI=1S/C31H33F2NO3/c1-36-30-13-8-23(19-29(30)33)27-5-2-4-22-18-24(35)9-12-28(22)31(27)21-6-10-25(11-7-21)37-26-14-17-34(20-26)16-3-15-32/h6-13,18-19,26,35H,2-5,14-17,20H2,1H3/t26-/m0/s1
InChIKeyJOGVMWOWLWIYFR-SANMLTNESA-N
XLogP6.65
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 56.65
H-Bond Donors ≤ 51
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 6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232392) is 6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F.
What is the InChIKey of 6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is JOGVMWOWLWIYFR-SANMLTNESA-N. The full InChI is InChI=1S/C31H33F2NO3/c1-36-30-13-8-23(19-29(30)33)27-5-2-4-22-18-24(35)9-12-28(22)31(27)21-6-10-25(11-7-21)37-26-14-17-34(20-26)16-3-15-32/h6-13,18-19,26,35H,2-5,14-17,20H2,1H3/t26-/m0/s1.
What are the key properties of 6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 505.61 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).