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

C31H30Cl2F3NO2 — CID 169004015

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

6-(2-chloro-4-fluorophenyl)-5-[3-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride (PubChem CID 169004015) has the molecular formula C31H30Cl2F3NO2 and a molecular weight of 576.49 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-5-[3-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 6-(2-chloro-4-fluorophenyl)-5-[3-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride
• PubChem CID: 169004015
• Molecular Formula: C31H30Cl2F3NO2
• Molecular Weight: 576.49 g/mol
• Exact Mass: 575.16
• IUPAC Name: 6-(2-chloro-4-fluorophenyl)-5-[3-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)c1ccc2c(c1)CCCC(c1ccc(F)cc1Cl)=C2c1ccc(CC2CN(CCCF)C2)c(F)c1
• InChI: InChI=1S/C31H29ClF3NO2.ClH/c32-28-16-24(34)8-10-26(28)27-4-1-3-20-14-23(31(37)38)7-9-25(20)30(27)22-6-5-21(29(35)15-22)13-19-17-36(18-19)12-2-11-33;/h5-10,14-16,19H,1-4,11-13,17-18H2,(H,37,38);1H
• InChIKey: BXZSORCAUNUAPQ-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.49
LogP ≤ 5	7.87
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-4-fluorophenyl)-5-[3-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride?

The IUPAC name of 6-(2-chloro-4-fluorophenyl)-5-[3-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride (CID 169004015) is 6-(2-chloro-4-fluorophenyl)-5-[3-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride.

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

The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-5-[3-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2c(c1)CCCC(c1ccc(F)cc1Cl)=C2c1ccc(CC2CN(CCCF)C2)c(F)c1.

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

The InChIKey is BXZSORCAUNUAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3NO2.ClH/c32-28-16-24(34)8-10-26(28)27-4-1-3-20-14-23(31(37)38)7-9-25(20)30(27)22-6-5-21(29(35)15-22)13-19-17-36(18-19)12-2-11-33;/h5-10,14-16,19H,1-4,11-13,17-18H2,(H,37,38);1H.

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

6-(2-chloro-4-fluorophenyl)-5-[3-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride has a molecular weight of 576.49 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluorophenyl)-5-[3-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 169004015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).