methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate

C25H33ClO4S — CID 57148045

IUPACmethyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate
SMILESCCCCc1ccc(OCCCSc2ccc(CC(=O)OC)cc2Cl)c(CCC)c1O
InChIInChI=1S/C25H33ClO4S/c1-4-6-9-19-11-12-22(20(8-5-2)25(19)28)30-14-7-15-31-23-13-10-18(16-21(23)26)17-24(27)29-3/h10-13,16,28H,4-9,14-15,17H2,1-3H3
InChIKeyLSYIISAWUYZUEK-UHFFFAOYSA-N
MW465.06 g/mol
LogP6.62
Rot. Bonds13

About methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate

methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate (PubChem CID 57148045) has the molecular formula C25H33ClO4S and a molecular weight of 465.06 g/mol. Its IUPAC name is methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate
PubChem CID57148045
Molecular FormulaC25H33ClO4S
Molecular Weight465.06 g/mol
Exact Mass464.18
IUPAC Namemethyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate
SMILESCCCCc1ccc(OCCCSc2ccc(CC(=O)OC)cc2Cl)c(CCC)c1O
InChIInChI=1S/C25H33ClO4S/c1-4-6-9-19-11-12-22(20(8-5-2)25(19)28)30-14-7-15-31-23-13-10-18(16-21(23)26)17-24(27)29-3/h10-13,16,28H,4-9,14-15,17H2,1-3H3
InChIKeyLSYIISAWUYZUEK-UHFFFAOYSA-N
XLogP6.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.06
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate
CID 54347602
methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate
CID 173217101
methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate
CID 135706026
methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate
CID 54351883
methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate
CID 147584318
2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid
CID 135706037
methyl 2-[4-[1-(4-acetyl-3-hydroxy-2-propylphenoxy)propan-2-yloxy]-3-chlorophenyl]acetate
CID 54514191
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate
CID 56990965
methyl 2-(3,4-dioctoxyphenyl)acetate
CID 22938281
methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate
CID 143147341
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate?
The IUPAC name of methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate (CID 57148045) is methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate is CCCCc1ccc(OCCCSc2ccc(CC(=O)OC)cc2Cl)c(CCC)c1O.
What is the InChIKey of methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate?
The InChIKey is LSYIISAWUYZUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClO4S/c1-4-6-9-19-11-12-22(20(8-5-2)25(19)28)30-14-7-15-31-23-13-10-18(16-21(23)26)17-24(27)29-3/h10-13,16,28H,4-9,14-15,17H2,1-3H3.
What are the key properties of methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate?
methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate has a molecular weight of 465.06 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate is sourced from PubChem (CID 57148045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).