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

C33H30F5NO2 — CID 169239514

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

6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239514) has the molecular formula C33H30F5NO2 and a molecular weight of 567.60 g/mol. Its IUPAC name is 6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169239514
• Molecular Formula: C33H30F5NO2
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.22
• IUPAC Name: 6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1c(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)ccc(C(F)(F)F)c1F
• InChI: InChI=1S/C33H30F5NO2/c1-20-26(12-13-29(31(20)35)33(36,37)38)28-5-2-4-24-17-25(32(40)41)10-11-27(24)30(28)23-8-6-21(7-9-23)16-22-18-39(19-22)15-3-14-34/h6-13,16-17H,2-5,14-15,18-19H2,1H3,(H,40,41)
• InChIKey: KEIHABROIOXIOX-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	8.21
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-fluoro-2-methyl-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239514) is 6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1c(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)ccc(C(F)(F)F)c1F.

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

The InChIKey is KEIHABROIOXIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F5NO2/c1-20-26(12-13-29(31(20)35)33(36,37)38)28-5-2-4-24-17-25(32(40)41)10-11-27(24)30(28)23-8-6-21(7-9-23)16-22-18-39(19-22)15-3-14-34/h6-13,16-17H,2-5,14-15,18-19H2,1H3,(H,40,41).

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

6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 567.60 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).