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

C32H32Cl3FNO3+ — CID 170168601

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

5-[4-[(3S)-1-(chloromethyl)-1-(3-fluoropropyl)pyrrolidin-1-ium-3-yl]oxyphenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 170168601) has the molecular formula C32H32Cl3FNO3+ and a molecular weight of 603.97 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(chloromethyl)-1-(3-fluoropropyl)pyrrolidin-1-ium-3-yl]oxyphenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[(3S)-1-(chloromethyl)-1-(3-fluoropropyl)pyrrolidin-1-ium-3-yl]oxyphenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 170168601
• Molecular Formula: C32H32Cl3FNO3+
• Molecular Weight: 603.97 g/mol
• Exact Mass: 602.14
• IUPAC Name: 5-[4-[(3S)-1-(chloromethyl)-1-(3-fluoropropyl)pyrrolidin-1-ium-3-yl]oxyphenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CC[N+](CCl)(CCCF)C2)cc1
• InChI: InChI=1S/C32H31Cl3FNO3/c33-20-37(15-2-14-36)16-13-26(19-37)40-25-9-5-21(6-10-25)31-27-11-7-23(32(38)39)17-22(27)3-1-4-29(31)28-12-8-24(34)18-30(28)35/h5-12,17-18,26H,1-4,13-16,19-20H2/p+1/t26-,37?/m0/s1
• InChIKey: GSQSERCIJKDYBR-XVNGORCSSA-O
• XLogP: 8.51
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.97
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[4-[(3S)-1-(chloromethyl)-1-(3-fluoropropyl)pyrrolidin-1-ium-3-yl]oxyphenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 170168601) is 5-[4-[(3S)-1-(chloromethyl)-1-(3-fluoropropyl)pyrrolidin-1-ium-3-yl]oxyphenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 5-[4-[(3S)-1-(chloromethyl)-1-(3-fluoropropyl)pyrrolidin-1-ium-3-yl]oxyphenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CC[N+](CCl)(CCCF)C2)cc1.

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

The InChIKey is GSQSERCIJKDYBR-XVNGORCSSA-O. The full InChI is InChI=1S/C32H31Cl3FNO3/c33-20-37(15-2-14-36)16-13-26(19-37)40-25-9-5-21(6-10-25)31-27-11-7-23(32(38)39)17-22(27)3-1-4-29(31)28-12-8-24(34)18-30(28)35/h5-12,17-18,26H,1-4,13-16,19-20H2/p+1/t26-,37?/m0/s1.

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

5-[4-[(3S)-1-(chloromethyl)-1-(3-fluoropropyl)pyrrolidin-1-ium-3-yl]oxyphenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 603.97 g/mol, XLogP of 8.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3S)-1-(chloromethyl)-1-(3-fluoropropyl)pyrrolidin-1-ium-3-yl]oxyphenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 170168601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).