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

C30H30ClF2NO2 — CID 147949594

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

6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-3-ol (PubChem CID 147949594) has the molecular formula C30H30ClF2NO2 and a molecular weight of 510.02 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-3-ol.

Molecular Properties

• Compound Name: 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-3-ol
• PubChem CID: 147949594
• Molecular Formula: C30H30ClF2NO2
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.19
• IUPAC Name: 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-3-ol
• SMILES: Oc1ccc2c(c1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(c1ccc(F)cc1Cl)CCC2
• InChI: InChI=1S/C30H30ClF2NO2/c31-29-17-22(33)8-12-26(29)27-4-1-3-20-5-9-23(35)18-28(20)30(27)21-6-10-24(11-7-21)36-25-13-16-34(19-25)15-2-14-32/h5-12,17-18,25,35H,1-4,13-16,19H2
• InChIKey: INIXJZYQQPVXOX-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	7.29
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 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-3-ol?

The IUPAC name of 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-3-ol (CID 147949594) is 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-3-ol.

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

The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-3-ol is Oc1ccc2c(c1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(c1ccc(F)cc1Cl)CCC2.

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

The InChIKey is INIXJZYQQPVXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2NO2/c31-29-17-22(33)8-12-26(29)27-4-1-3-20-5-9-23(35)18-28(20)30(27)21-6-10-24(11-7-21)36-25-13-16-34(19-25)15-2-14-32/h5-12,17-18,25,35H,1-4,13-16,19H2.

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

6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-3-ol has a molecular weight of 510.02 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-3-ol is sourced from PubChem (CID 147949594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).