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

C32H30ClF4NO2 — CID 163262854

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride (PubChem CID 163262854) has the molecular formula C32H30ClF4NO2 and a molecular weight of 572.04 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride
• PubChem CID: 163262854
• Molecular Formula: C32H30ClF4NO2
• Molecular Weight: 572.04 g/mol
• Exact Mass: 571.19
• IUPAC Name: 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)c1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1)=C2c1ccc(C=C2CN(CCCF)C2)cc1
• InChI: InChI=1S/C32H29F4NO2.ClH/c33-15-2-16-37-19-22(20-37)17-21-5-7-24(8-6-21)30-28(23-9-12-27(13-10-23)32(34,35)36)4-1-3-25-18-26(31(38)39)11-14-29(25)30;/h5-14,17-18H,1-4,15-16,19-20H2,(H,38,39);1H
• InChIKey: FDOOQUVPEGOGFE-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.04
LogP ≤ 5	8.18
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 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride?

The IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride (CID 163262854) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride.

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

The canonical SMILES for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1)=C2c1ccc(C=C2CN(CCCF)C2)cc1.

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

The InChIKey is FDOOQUVPEGOGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4NO2.ClH/c33-15-2-16-37-19-22(20-37)17-21-5-7-24(8-6-21)30-28(23-9-12-27(13-10-23)32(34,35)36)4-1-3-25-18-26(31(38)39)11-14-29(25)30;/h5-14,17-18H,1-4,15-16,19-20H2,(H,38,39);1H.

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride has a molecular weight of 572.04 g/mol, XLogP of 8.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 163262854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).