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

C32H31F4NO3 — CID 158046742

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 158046742) has the molecular formula C32H31F4NO3 and a molecular weight of 553.60 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 158046742
• Molecular Formula: C32H31F4NO3
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.22
• IUPAC Name: 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C32H31F4NO3/c33-16-2-17-37-18-15-27(20-37)40-26-12-7-22(8-13-26)30-28(21-5-10-25(11-6-21)32(34,35)36)4-1-3-23-19-24(31(38)39)9-14-29(23)30/h5-14,19,27H,1-4,15-18,20H2,(H,38,39)/t27-/m0/s1
• InChIKey: FIZUGZGOCDCLPZ-MHZLTWQESA-N
• XLogP: 7.51
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 158046742) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.

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

The InChIKey is FIZUGZGOCDCLPZ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H31F4NO3/c33-16-2-17-37-18-15-27(20-37)40-26-12-7-22(8-13-26)30-28(21-5-10-25(11-6-21)32(34,35)36)4-1-3-23-19-24(31(38)39)9-14-29(23)30/h5-14,19,27H,1-4,15-18,20H2,(H,38,39)/t27-/m0/s1.

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 553.60 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 158046742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).