2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde

C33H37ClFNO6S — CID 87345195

About 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde

2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde (PubChem CID 87345195) has the molecular formula C33H37ClFNO6S and a molecular weight of 630.18 g/mol. Its IUPAC name is 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde.

Molecular Properties

• Compound Name: 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde
• PubChem CID: 87345195
• Molecular Formula: C33H37ClFNO6S
• Molecular Weight: 630.18 g/mol
• Exact Mass: 629.20
• IUPAC Name: 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde
• SMILES: CCOc1ccc(Cc2cc(C3OC(CSc4cc(C(C=O)N5CCCC5)ccc4F)C(O)C(O)C3O)ccc2Cl)cc1
• InChI: InChI=1S/C33H37ClFNO6S/c1-2-41-24-9-5-20(6-10-24)15-23-16-22(7-11-25(23)34)33-32(40)31(39)30(38)28(42-33)19-43-29-17-21(8-12-26(29)35)27(18-37)36-13-3-4-14-36/h5-12,16-18,27-28,30-33,38-40H,2-4,13-15,19H2,1H3
• InChIKey: XPGLXWBECZOIAV-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 99.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.18
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde?

The IUPAC name of 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde (CID 87345195) is 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde.

What is the SMILES notation for 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde?

The canonical SMILES for 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde is CCOc1ccc(Cc2cc(C3OC(CSc4cc(C(C=O)N5CCCC5)ccc4F)C(O)C(O)C3O)ccc2Cl)cc1.

What is the InChIKey of 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde?

The InChIKey is XPGLXWBECZOIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClFNO6S/c1-2-41-24-9-5-20(6-10-24)15-23-16-22(7-11-25(23)34)33-32(40)31(39)30(38)28(42-33)19-43-29-17-21(8-12-26(29)35)27(18-37)36-13-3-4-14-36/h5-12,16-18,27-28,30-33,38-40H,2-4,13-15,19H2,1H3.

What are the key properties of 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde?

2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde has a molecular weight of 630.18 g/mol, XLogP of 5.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde is sourced from PubChem (CID 87345195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).