5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C32H31Cl3FNO3 — CID 170170742

About 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 170170742) has the molecular formula C32H31Cl3FNO3 and a molecular weight of 602.96 g/mol. Its IUPAC name is 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 170170742
• Molecular Formula: C32H31Cl3FNO3
• Molecular Weight: 602.96 g/mol
• Exact Mass: 601.14
• IUPAC Name: 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-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](F)CC(CCl)N2CCCC2)cc1
• InChI: InChI=1S/C32H31Cl3FNO3/c33-19-24(37-14-1-2-15-37)18-30(36)40-25-10-6-20(7-11-25)31-26-12-8-22(32(38)39)16-21(26)4-3-5-28(31)27-13-9-23(34)17-29(27)35/h6-13,16-17,24,30H,1-5,14-15,18-19H2,(H,38,39)/t24?,30-/m1/s1
• InChIKey: VOPLWRUMWXPFTL-BXFARTRRSA-N
• XLogP: 8.75
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.96
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 170170742) is 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-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](F)CC(CCl)N2CCCC2)cc1.

What is the InChIKey of 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is VOPLWRUMWXPFTL-BXFARTRRSA-N. The full InChI is InChI=1S/C32H31Cl3FNO3/c33-19-24(37-14-1-2-15-37)18-30(36)40-25-10-6-20(7-11-25)31-26-12-8-22(32(38)39)16-21(26)4-3-5-28(31)27-13-9-23(34)17-29(27)35/h6-13,16-17,24,30H,1-5,14-15,18-19H2,(H,38,39)/t24?,30-/m1/s1.

What are the key properties of 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 602.96 g/mol, XLogP of 8.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1S)-4-chloro-1-fluoro-3-pyrrolidin-1-ylbutoxy]phenyl]-6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 170170742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).