methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate

C25H32ClNO4S — CID 135706026

About methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate

methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate (PubChem CID 135706026) has the molecular formula C25H32ClNO4S and a molecular weight of 478.05 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate
• PubChem CID: 135706026
• Molecular Formula: C25H32ClNO4S
• Molecular Weight: 478.05 g/mol
• Exact Mass: 477.17
• IUPAC Name: methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate
• SMILES: CCCc1c(CCCCSc2ccc(CC(=O)OC)cc2Cl)ccc(/C(CC)=N/O)c1O
• InChI: InChI=1S/C25H32ClNO4S/c1-4-8-19-18(11-12-20(25(19)29)22(5-2)27-30)9-6-7-14-32-23-13-10-17(15-21(23)26)16-24(28)31-3/h10-13,15,29-30H,4-9,14,16H2,1-3H3/b27-22+
• InChIKey: HSZVSZGFZXNUTK-HPNDGRJYSA-N
• XLogP: 6.42
• TPSA: 79.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.05
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate (CID 135706026) is methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate is CCCc1c(CCCCSc2ccc(CC(=O)OC)cc2Cl)ccc(/C(CC)=N/O)c1O.

What is the InChIKey of methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate?

The InChIKey is HSZVSZGFZXNUTK-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H32ClNO4S/c1-4-8-19-18(11-12-20(25(19)29)22(5-2)27-30)9-6-7-14-32-23-13-10-17(15-21(23)26)16-24(28)31-3/h10-13,15,29-30H,4-9,14,16H2,1-3H3/b27-22+.

What are the key properties of methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate?

methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate has a molecular weight of 478.05 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate is sourced from PubChem (CID 135706026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).