6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C32H29F4NO2 — CID 169239743

About 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239743) has the molecular formula C32H29F4NO2 and a molecular weight of 535.58 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169239743
• Molecular Formula: C32H29F4NO2
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.21
• IUPAC Name: 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2c1ccc(C=C2CCN(CCC(F)F)C2)cc1
• InChI: InChI=1S/C32H29F4NO2/c33-25-9-11-27(29(34)18-25)28-3-1-2-23-17-24(32(38)39)8-10-26(23)31(28)22-6-4-20(5-7-22)16-21-12-14-37(19-21)15-13-30(35)36/h4-11,16-18,30H,1-3,12-15,19H2,(H,38,39)
• InChIKey: OBXGYSNCKZBNBD-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239743) is 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2c1ccc(C=C2CCN(CCC(F)F)C2)cc1.

What is the InChIKey of 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is OBXGYSNCKZBNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4NO2/c33-25-9-11-27(29(34)18-25)28-3-1-2-23-17-24(32(38)39)8-10-26(23)31(28)22-6-4-20(5-7-22)16-21-12-14-37(19-21)15-13-30(35)36/h4-11,16-18,30H,1-3,12-15,19H2,(H,38,39).

What are the key properties of 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 535.58 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).