2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol

C37H38ClFN2O3 — CID 170286052

About 2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol

2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol (PubChem CID 170286052) has the molecular formula C37H38ClFN2O3 and a molecular weight of 613.17 g/mol. Its IUPAC name is 2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol.

Molecular Properties

• Compound Name: 2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol
• PubChem CID: 170286052
• Molecular Formula: C37H38ClFN2O3
• Molecular Weight: 613.17 g/mol
• Exact Mass: 612.26
• IUPAC Name: 2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol
• SMILES: NC(O)c1ccccc1-c1ccc2c(c1)CCCC(c1ccc(Cl)cc1O)=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C37H38ClFN2O3/c38-27-12-16-32(35(42)22-27)33-8-3-5-25-21-26(30-6-1-2-7-34(30)37(40)43)11-15-31(25)36(33)24-9-13-28(14-10-24)44-29-17-20-41(23-29)19-4-18-39/h1-2,6-7,9-16,21-22,29,37,42-43H,3-5,8,17-20,23,40H2
• InChIKey: KOVVFHYCNDADBS-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 78.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.17
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol?

The IUPAC name of 2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol (CID 170286052) is 2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol.

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

The canonical SMILES for 2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol is NC(O)c1ccccc1-c1ccc2c(c1)CCCC(c1ccc(Cl)cc1O)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

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

The InChIKey is KOVVFHYCNDADBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClFN2O3/c38-27-12-16-32(35(42)22-27)33-8-3-5-25-21-26(30-6-1-2-7-34(30)37(40)43)11-15-31(25)36(33)24-9-13-28(14-10-24)44-29-17-20-41(23-29)19-4-18-39/h1-2,6-7,9-16,21-22,29,37,42-43H,3-5,8,17-20,23,40H2.

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

2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol has a molecular weight of 613.17 g/mol, XLogP of 7.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[amino(hydroxy)methyl]phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-5-chlorophenol is sourced from PubChem (CID 170286052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).