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

C32H36FNO3 — CID 130232322

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c(C)c1
InChIInChI=1S/C32H36FNO3/c1-22-19-27(36-2)12-14-29(22)31-6-3-5-24-20-25(35)9-13-30(24)32(31)23-7-10-26(11-8-23)37-28-15-18-34(21-28)17-4-16-33/h7-14,19-20,28,35H,3-6,15-18,21H2,1-2H3/t28-/m0/s1
InChIKeyJDJNAPSFYSTLSF-NDEPHWFRSA-N
MW501.64 g/mol
LogP6.82
Rot. Bonds8

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232322) has the molecular formula C32H36FNO3 and a molecular weight of 501.64 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232322
Molecular FormulaC32H36FNO3
Molecular Weight501.64 g/mol
Exact Mass501.27
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c(C)c1
InChIInChI=1S/C32H36FNO3/c1-22-19-27(36-2)12-14-29(22)31-6-3-5-24-20-25(35)9-13-30(24)32(31)23-7-10-26(11-8-23)37-28-15-18-34(21-28)17-4-16-33/h7-14,19-20,28,35H,3-6,15-18,21H2,1-2H3/t28-/m0/s1
InChIKeyJDJNAPSFYSTLSF-NDEPHWFRSA-N
XLogP6.82
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 56.82
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 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232322) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-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-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c(C)c1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is JDJNAPSFYSTLSF-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H36FNO3/c1-22-19-27(36-2)12-14-29(22)31-6-3-5-24-20-25(35)9-13-30(24)32(31)23-7-10-26(11-8-23)37-28-15-18-34(21-28)17-4-16-33/h7-14,19-20,28,35H,3-6,15-18,21H2,1-2H3/t28-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 501.64 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 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-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).