6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide

C31H32Cl2FN3O2 — CID 156716337

About 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide

6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide (PubChem CID 156716337) has the molecular formula C31H32Cl2FN3O2 and a molecular weight of 568.52 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide.

Molecular Properties

• Compound Name: 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide
• PubChem CID: 156716337
• Molecular Formula: C31H32Cl2FN3O2
• Molecular Weight: 568.52 g/mol
• Exact Mass: 567.19
• IUPAC Name: 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide
• SMILES: N/C(=N/O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C31H32Cl2FN3O2/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(35)36-38)7-11-26(21)30(28)20-5-9-24(10-6-20)39-25-13-16-37(19-25)15-2-14-34/h5-12,17-18,25,38H,1-4,13-16,19H2,(H2,35,36)
• InChIKey: WUTMWEJKHKULCL-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 71.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide?

The IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide (CID 156716337) is 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide.

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

The canonical SMILES for 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide is N/C(=N/O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

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

The InChIKey is WUTMWEJKHKULCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O2/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(35)36-38)7-11-26(21)30(28)20-5-9-24(10-6-20)39-25-13-16-37(19-25)15-2-14-34/h5-12,17-18,25,38H,1-4,13-16,19H2,(H2,35,36).

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

6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide has a molecular weight of 568.52 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-N'-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboximidamide is sourced from PubChem (CID 156716337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).