fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C31H29ClF3NO3 — CID 139396672

About fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 139396672) has the molecular formula C31H29ClF3NO3 and a molecular weight of 556.02 g/mol. Its IUPAC name is fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

• Compound Name: fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• PubChem CID: 139396672
• Molecular Formula: C31H29ClF3NO3
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.18
• IUPAC Name: fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• SMILES: O=C(OF)c1ccc2c(c1)CCCC(c1cccc(F)c1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C31H29ClF3NO3/c32-30-27(6-2-7-28(30)34)26-5-1-4-21-18-22(31(37)39-35)10-13-25(21)29(26)20-8-11-23(12-9-20)38-24-14-17-36(19-24)16-3-15-33/h2,6-13,18,24H,1,3-5,14-17,19H2/t24-/m0/s1
• InChIKey: RTEFBCRNGFSAOJ-DEOSSOPVSA-N
• XLogP: 7.63
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The IUPAC name of fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 139396672) is fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

What is the SMILES notation for fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The canonical SMILES for fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is O=C(OF)c1ccc2c(c1)CCCC(c1cccc(F)c1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.

What is the InChIKey of fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The InChIKey is RTEFBCRNGFSAOJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29ClF3NO3/c32-30-27(6-2-7-28(30)34)26-5-1-4-21-18-22(31(37)39-35)10-13-25(21)29(26)20-8-11-23(12-9-20)38-24-14-17-36(19-24)16-3-15-33/h2,6-13,18,24H,1,3-5,14-17,19H2/t24-/m0/s1.

What are the key properties of fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 556.02 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro 6-(2-chloro-3-fluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 139396672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).