methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate

C25H32ClNO4S — CID 54351883

IUPACmethyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate
SMILESCCCc1c(CCCCSc2ccc(CC(=O)OC)cc2Cl)ccc(C(CC)N=O)c1O
InChIInChI=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/h10-13,15,22,29H,4-9,14,16H2,1-3H3
InChIKeyUGIRYRLPFXFGCE-UHFFFAOYSA-N
MW478.05 g/mol
LogP7.05
Rot. Bonds13

About methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate

methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate (PubChem CID 54351883) has the molecular formula C25H32ClNO4S and a molecular weight of 478.05 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate
PubChem CID54351883
Molecular FormulaC25H32ClNO4S
Molecular Weight478.05 g/mol
Exact Mass477.17
IUPAC Namemethyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate
SMILESCCCc1c(CCCCSc2ccc(CC(=O)OC)cc2Cl)ccc(C(CC)N=O)c1O
InChIInChI=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/h10-13,15,22,29H,4-9,14,16H2,1-3H3
InChIKeyUGIRYRLPFXFGCE-UHFFFAOYSA-N
XLogP7.05
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.05
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate (CID 54351883) is methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-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-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate?
The InChIKey is UGIRYRLPFXFGCE-UHFFFAOYSA-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/h10-13,15,22,29H,4-9,14,16H2,1-3H3.
What are the key properties of methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate?
methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate has a molecular weight of 478.05 g/mol, XLogP of 7.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate is sourced from PubChem (CID 54351883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).