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

C30H34F3NO2 — CID 163720339

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

6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 163720339) has the molecular formula C30H34F3NO2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 163720339
• Molecular Formula: C30H34F3NO2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.25
• IUPAC Name: 6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: Oc1ccc2c(c1)CCCC(C1=CCC(F)(F)CC1)=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C30H34F3NO2/c31-16-2-17-34-18-13-26(20-34)36-25-8-5-22(6-9-25)29-27(21-11-14-30(32,33)15-12-21)4-1-3-23-19-24(35)7-10-28(23)29/h5-11,19,26,35H,1-4,12-18,20H2
• InChIKey: KQZXVTWMNGISHT-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 163720339) is 6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(C1=CCC(F)(F)CC1)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

What is the InChIKey of 6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is KQZXVTWMNGISHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO2/c31-16-2-17-34-18-13-26(20-34)36-25-8-5-22(6-9-25)29-27(21-11-14-30(32,33)15-12-21)4-1-3-23-19-24(35)7-10-28(23)29/h5-11,19,26,35H,1-4,12-18,20H2.

What are the key properties of 6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 497.60 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,4-difluorocyclohexen-1-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 163720339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).