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

C32H30ClF4NO2 — CID 167032461

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

6-[3-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 167032461) has the molecular formula C32H30ClF4NO2 and a molecular weight of 572.04 g/mol. Its IUPAC name is 6-[3-chloro-2-(trifluoromethyl)phenyl]-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-[3-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 167032461
• Molecular Formula: C32H30ClF4NO2
• Molecular Weight: 572.04 g/mol
• Exact Mass: 571.19
• IUPAC Name: 6-[3-chloro-2-(trifluoromethyl)phenyl]-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(c1cccc(Cl)c1C(F)(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C32H30ClF4NO2/c33-28-7-2-6-27(30(28)32(35,36)37)26-5-1-4-23-17-24(31(39)40)12-13-25(23)29(26)22-10-8-20(9-11-22)16-21-18-38(19-21)15-3-14-34/h2,6-13,17,21H,1,3-5,14-16,18-19H2,(H,39,40)
• InChIKey: RSMHOHCZVRCTFJ-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.04
LogP ≤ 5	8.19
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-[3-chloro-2-(trifluoromethyl)phenyl]-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-[3-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 167032461) is 6-[3-chloro-2-(trifluoromethyl)phenyl]-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-[3-chloro-2-(trifluoromethyl)phenyl]-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-[3-chloro-2-(trifluoromethyl)phenyl]-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(c1cccc(Cl)c1C(F)(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1.

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

The InChIKey is RSMHOHCZVRCTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF4NO2/c33-28-7-2-6-27(30(28)32(35,36)37)26-5-1-4-23-17-24(31(39)40)12-13-25(23)29(26)22-10-8-20(9-11-22)16-21-18-38(19-21)15-3-14-34/h2,6-13,17,21H,1,3-5,14-16,18-19H2,(H,39,40).

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

6-[3-chloro-2-(trifluoromethyl)phenyl]-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 572.04 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-2-(trifluoromethyl)phenyl]-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 167032461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).