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

C₃₁H₃₀ClF₂NO₂ — CID 163262666

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

6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262666) has the molecular formula C₃₁H₃₀ClF₂NO₂ and a molecular weight of 522.04 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262666
• Molecular Formula: C₃₁H₃₀ClF₂NO₂
• Molecular Weight: 522.04 g/mol
• Exact Mass: 521.19
• IUPAC Name: 6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1c(F)cccc1Cl)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C31H30ClF2NO2/c32-27-6-2-7-28(34)30(27)26-5-1-4-23-17-24(31(36)37)12-13-25(23)29(26)22-10-8-20(9-11-22)16-21-18-35(19-21)15-3-14-33/h2,6-13,17,21H,1,3-5,14-16,18-19H2,(H,36,37)
• InChIKey: SIDGRUFKQBWBIC-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.04
LogP ≤ 5	7.31
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-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262666) is 6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1c(F)cccc1Cl)=C2c1ccc(CC2CN(CCCF)C2)cc1.

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

The InChIKey is SIDGRUFKQBWBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2NO2/c32-27-6-2-7-28(34)30(27)26-5-1-4-23-17-24(31(36)37)12-13-25(23)29(26)22-10-8-20(9-11-22)16-21-18-35(19-21)15-3-14-33/h2,6-13,17,21H,1,3-5,14-16,18-19H2,(H,36,37).

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

6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 522.04 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163262666 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.