N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide

C28H27Cl2F2NO3 — CID 126720308

IUPACN-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
SMILESCCC(F)(F)c1ccc(CC(=O)Nc2ccc(OC3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)cc1
InChIInChI=1S/C28H27Cl2F2NO3/c1-2-28(31,32)20-5-3-19(4-6-20)17-26(34)33-22-8-10-23(11-9-22)36-27(13-15-35-16-14-27)24-12-7-21(29)18-25(24)30/h3-12,18H,2,13-17H2,1H3,(H,33,34)
InChIKeyBUYMFDUKCMLCIG-UHFFFAOYSA-N
MW534.43 g/mol
LogP7.76
Rot. Bonds8

About N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide

N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide (PubChem CID 126720308) has the molecular formula C28H27Cl2F2NO3 and a molecular weight of 534.43 g/mol. Its IUPAC name is N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
PubChem CID126720308
Molecular FormulaC28H27Cl2F2NO3
Molecular Weight534.43 g/mol
Exact Mass533.13
IUPAC NameN-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
SMILESCCC(F)(F)c1ccc(CC(=O)Nc2ccc(OC3(c4ccc(Cl)cc4Cl)CCOCC3)cc2)cc1
InChIInChI=1S/C28H27Cl2F2NO3/c1-2-28(31,32)20-5-3-19(4-6-20)17-26(34)33-22-8-10-23(11-9-22)36-27(13-15-35-16-14-27)24-12-7-21(29)18-25(24)30/h3-12,18H,2,13-17H2,1H3,(H,33,34)
InChIKeyBUYMFDUKCMLCIG-UHFFFAOYSA-N
XLogP7.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196894
[4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium
CID 145196885
N-[4-[4-(3,4-difluorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 144946627
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
N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 163623957
4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide
CID 100686480
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123763842
N-[4-[1-(4-chloro-3-fluorophenyl)cyclopropyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456151
4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
CID 10619981
N-[1-[2-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 134308292

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
The IUPAC name of N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide (CID 126720308) is N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
The canonical SMILES for N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide is CCC(F)(F)c1ccc(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-(1,1-difluoropropyl)phenyl]acetamide?
The InChIKey is BUYMFDUKCMLCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F2NO3/c1-2-28(31,32)20-5-3-19(4-6-20)17-26(34)33-22-8-10-23(11-9-22)36-27(13-15-35-16-14-27)24-12-7-21(29)18-25(24)30/h3-12,18H,2,13-17H2,1H3,(H,33,34).
What are the key properties of N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide has a molecular weight of 534.43 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide is sourced from PubChem (CID 126720308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).