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

C₃₁H₂₉F₄NO₂ — CID 163262337

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

6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262337) has the molecular formula C₃₁H₂₉F₄NO₂ and a molecular weight of 523.57 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]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)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262337
• Molecular Formula: C₃₁H₂₉F₄NO₂
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.21
• IUPAC Name: 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2c1ccc(CC2CN(CCC(F)F)C2)cc1
• InChI: InChI=1S/C31H29F4NO2/c32-24-9-11-26(28(33)16-24)27-3-1-2-22-15-23(31(37)38)8-10-25(22)30(27)21-6-4-19(5-7-21)14-20-17-36(18-20)13-12-29(34)35/h4-11,15-16,20,29H,1-3,12-14,17-18H2,(H,37,38)
• InChIKey: NWJCBUGROOGAFB-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	7.09
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)azetidin-3-yl]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)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262337) is 6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]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)azetidin-3-yl]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)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2c1ccc(CC2CN(CCC(F)F)C2)cc1.

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

The InChIKey is NWJCBUGROOGAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4NO2/c32-24-9-11-26(28(33)16-24)27-3-1-2-22-15-23(31(37)38)8-10-25(22)30(27)21-6-4-19(5-7-21)14-20-17-36(18-20)13-12-29(34)35/h4-11,15-16,20,29H,1-3,12-14,17-18H2,(H,37,38).

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

6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 523.57 g/mol, XLogP of 7.09, 8 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)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163262337 — identifiers, structure, computed properties (public domain)

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