N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide

C27H27Cl2NO3S — CID 145196894

IUPACN-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(OC3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)cc1
InChIInChI=1S/C27H27Cl2NO3S/c1-2-34-23-10-3-19(4-11-23)17-26(31)30-21-6-8-22(9-7-21)33-27(13-15-32-16-14-27)24-12-5-20(28)18-25(24)29/h3-12,18H,2,13-17H2,1H3,(H,30,31)
InChIKeyFBLUQCNWEUEYIG-UHFFFAOYSA-N
MW516.49 g/mol
LogP7.37
Rot. Bonds8

About N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide

N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 145196894) has the molecular formula C27H27Cl2NO3S and a molecular weight of 516.49 g/mol. Its IUPAC name is N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID145196894
Molecular FormulaC27H27Cl2NO3S
Molecular Weight516.49 g/mol
Exact Mass515.11
IUPAC NameN-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(OC3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)cc1
InChIInChI=1S/C27H27Cl2NO3S/c1-2-34-23-10-3-19(4-11-23)17-26(31)30-21-6-8-22(9-7-21)33-27(13-15-32-16-14-27)24-12-5-20(28)18-25(24)29/h3-12,18H,2,13-17H2,1H3,(H,30,31)
InChIKeyFBLUQCNWEUEYIG-UHFFFAOYSA-N
XLogP7.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126720308
N-[4-[4-(3,4-difluorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 144946627
N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 163623957
[4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium
CID 145196885
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123763842
4-(2,4-dichlorophenyl)-N-(4-ethoxyphenyl)oxane-4-carboxamide
CID 100686130
4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline
CID 118456213
4-(2,4-dichlorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100686190
4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide
CID 100686480
2-(4-chlorophenyl)-N-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22783162
N-[4-[1-(3,4-difluorophenyl)sulfanylcyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145232101
4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
CID 10619981

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide (CID 145196894) is N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide is CCSc1ccc(CC(=O)Nc2ccc(OC3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)cc1.
What is the InChIKey of N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is FBLUQCNWEUEYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2NO3S/c1-2-34-23-10-3-19(4-11-23)17-26(31)30-21-6-8-22(9-7-21)33-27(13-15-32-16-14-27)24-12-5-20(28)18-25(24)29/h3-12,18H,2,13-17H2,1H3,(H,30,31).
What are the key properties of N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide?
N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 516.49 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 145196894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).