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

C32H33Cl2FN2O2 — CID 170286081

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

2-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]acetamide (PubChem CID 170286081) has the molecular formula C32H33Cl2FN2O2 and a molecular weight of 567.53 g/mol. Its IUPAC name is 2-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]acetamide
• PubChem CID: 170286081
• Molecular Formula: C32H33Cl2FN2O2
• Molecular Weight: 567.53 g/mol
• Exact Mass: 566.19
• IUPAC Name: 2-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]acetamide
• SMILES: NC(=O)Cc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C32H33Cl2FN2O2/c33-24-8-12-28(30(34)19-24)29-4-1-3-23-17-21(18-31(36)38)5-11-27(23)32(29)22-6-9-25(10-7-22)39-26-13-16-37(20-26)15-2-14-35/h5-12,17,19,26H,1-4,13-16,18,20H2,(H2,36,38)
• InChIKey: UWHRTCPBXJZRFK-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	7.13
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 2-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]acetamide?

The IUPAC name of 2-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]acetamide (CID 170286081) is 2-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]acetamide.

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

The canonical SMILES for 2-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]acetamide is NC(=O)Cc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

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

The InChIKey is UWHRTCPBXJZRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2FN2O2/c33-24-8-12-28(30(34)19-24)29-4-1-3-23-17-21(18-31(36)38)5-11-27(23)32(29)22-6-9-25(10-7-22)39-26-13-16-37(20-26)15-2-14-35/h5-12,17,19,26H,1-4,13-16,18,20H2,(H2,36,38).

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

2-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]acetamide has a molecular weight of 567.53 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]acetamide is sourced from PubChem (CID 170286081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).