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

C34H35F4NO3 — CID 169239820

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

methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 169239820) has the molecular formula C34H35F4NO3 and a molecular weight of 581.65 g/mol. Its IUPAC name is methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• PubChem CID: 169239820
• Molecular Formula: C34H35F4NO3
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.26
• IUPAC Name: methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCCC(c1cccc(OC(F)(F)F)c1C)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C34H35F4NO3/c1-22-28(7-4-9-31(22)42-34(36,37)38)30-8-3-6-26-19-27(33(40)41-2)14-15-29(26)32(30)25-12-10-23(11-13-25)18-24-20-39(21-24)17-5-16-35/h4,7,9-15,19,24H,3,5-6,8,16-18,20-21H2,1-2H3
• InChIKey: YSEBLHGRQRJCRU-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The IUPAC name of methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 169239820) is methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

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

The canonical SMILES for methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1cccc(OC(F)(F)F)c1C)=C2c1ccc(CC2CN(CCCF)C2)cc1.

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

The InChIKey is YSEBLHGRQRJCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4NO3/c1-22-28(7-4-9-31(22)42-34(36,37)38)30-8-3-6-26-19-27(33(40)41-2)14-15-29(26)32(30)25-12-10-23(11-13-25)18-24-20-39(21-24)17-5-16-35/h4,7,9-15,19,24H,3,5-6,8,16-18,20-21H2,1-2H3.

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

methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 581.65 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 169239820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).