6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C29H28Cl2F2N2O2 — CID 134521044

About 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 134521044) has the molecular formula C29H28Cl2F2N2O2 and a molecular weight of 545.46 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 134521044
• Molecular Formula: C29H28Cl2F2N2O2
• Molecular Weight: 545.46 g/mol
• Exact Mass: 544.15
• IUPAC Name: 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: Oc1ccc2c(c1F)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
• InChI: InChI=1S/C29H28Cl2F2N2O2/c30-19-6-7-21(25(31)15-19)22-3-1-4-24-23(8-9-26(36)29(24)33)28(22)18-5-10-27(34-16-18)37-20-11-14-35(17-20)13-2-12-32/h5-10,15-16,20,36H,1-4,11-14,17H2/t20-/m0/s1
• InChIKey: NPIKAUJCHZTRTJ-FQEVSTJZSA-N
• XLogP: 7.34
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
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 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 134521044) is 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1F)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1.

What is the InChIKey of 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is NPIKAUJCHZTRTJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28Cl2F2N2O2/c30-19-6-7-21(25(31)15-19)22-3-1-4-24-23(8-9-26(36)29(24)33)28(22)18-5-10-27(34-16-18)37-20-11-14-35(17-20)13-2-12-32/h5-10,15-16,20,36H,1-4,11-14,17H2/t20-/m0/s1.

What are the key properties of 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 545.46 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 134521044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).