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

C32H33ClFNO3 — CID 170286561

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

1-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone (PubChem CID 170286561) has the molecular formula C32H33ClFNO3 and a molecular weight of 534.07 g/mol. Its IUPAC name is 1-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
• PubChem CID: 170286561
• Molecular Formula: C32H33ClFNO3
• Molecular Weight: 534.07 g/mol
• Exact Mass: 533.21
• IUPAC Name: 1-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
• SMILES: CC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1O)=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C32H33ClFNO3/c1-21(36)23-8-12-28-24(18-23)4-2-5-30(29-13-9-25(33)19-31(29)37)32(28)22-6-10-26(11-7-22)38-27-14-17-35(20-27)16-3-15-34/h6-13,18-19,27,37H,2-5,14-17,20H2,1H3
• InChIKey: KAVAKKYHOJIIHA-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.07
LogP ≤ 5	7.36
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 1-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone?

The IUPAC name of 1-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone (CID 170286561) is 1-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone.

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

The canonical SMILES for 1-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone is CC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1O)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

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

The InChIKey is KAVAKKYHOJIIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFNO3/c1-21(36)23-8-12-28-24(18-23)4-2-5-30(29-13-9-25(33)19-31(29)37)32(28)22-6-10-26(11-7-22)38-27-14-17-35(20-27)16-3-15-34/h6-13,18-19,27,37H,2-5,14-17,20H2,1H3.

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

1-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone has a molecular weight of 534.07 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone is sourced from PubChem (CID 170286561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).