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

C33H36F3NO2 — CID 130357407

IUPAC6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCCOc1c(F)cc(C2=C(c3ccc(C[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
InChIInChI=1S/C33H36F3NO2/c1-2-39-33-30(35)19-26(20-31(33)36)28-6-3-5-25-18-27(38)11-12-29(25)32(28)24-9-7-22(8-10-24)17-23-13-16-37(21-23)15-4-14-34/h7-12,18-20,23,38H,2-6,13-17,21H2,1H3/t23-/m1/s1
InChIKeyIUIKEXVJZGLFEP-HSZRJFAPSA-N
MW535.65 g/mol
LogP7.59
Rot. Bonds9

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

6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130357407) has the molecular formula C33H36F3NO2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130357407
Molecular FormulaC33H36F3NO2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC Name6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCCOc1c(F)cc(C2=C(c3ccc(C[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
InChIInChI=1S/C33H36F3NO2/c1-2-39-33-30(35)19-26(20-31(33)36)28-6-3-5-25-18-27(38)11-12-29(25)32(28)24-9-7-22(8-10-24)17-23-13-16-37(21-23)15-4-14-34/h7-12,18-20,23,38H,2-6,13-17,21H2,1H3/t23-/m1/s1
InChIKeyIUIKEXVJZGLFEP-HSZRJFAPSA-N
XLogP7.59
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 57.59
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 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130357407) is 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CCOc1c(F)cc(C2=C(c3ccc(C[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F.
What is the InChIKey of 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is IUIKEXVJZGLFEP-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H36F3NO2/c1-2-39-33-30(35)19-26(20-31(33)36)28-6-3-5-25-18-27(38)11-12-29(25)32(28)24-9-7-22(8-10-24)17-23-13-16-37(21-23)15-4-14-34/h7-12,18-20,23,38H,2-6,13-17,21H2,1H3/t23-/m1/s1.
What are the key properties of 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 535.65 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130357407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).