[4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium

C27H27Cl2FNO4S+ — CID 145196885

IUPAC[4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium
SMILESCC[S+](O)c1ccc(CC(=O)Nc2ccc(OC3(c4ccc(Cl)cc4Cl)CCOCC3)c(F)c2)cc1
InChIInChI=1S/C27H26Cl2FNO4S/c1-2-36(33)21-7-3-18(4-8-21)15-26(32)31-20-6-10-25(24(30)17-20)35-27(11-13-34-14-12-27)22-9-5-19(28)16-23(22)29/h3-10,16-17,33H,2,11-15H2,1H3/p+1
InChIKeyJCBGPMCUTBDHEG-UHFFFAOYSA-O
MW551.49 g/mol
LogP6.87
Rot. Bonds8

About [4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium

[4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium (PubChem CID 145196885) has the molecular formula C27H27Cl2FNO4S+ and a molecular weight of 551.49 g/mol. Its IUPAC name is [4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium.

Molecular Properties

Compound Name[4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium
PubChem CID145196885
Molecular FormulaC27H27Cl2FNO4S+
Molecular Weight551.49 g/mol
Exact Mass550.10
IUPAC Name[4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium
SMILESCC[S+](O)c1ccc(CC(=O)Nc2ccc(OC3(c4ccc(Cl)cc4Cl)CCOCC3)c(F)c2)cc1
InChIInChI=1S/C27H26Cl2FNO4S/c1-2-36(33)21-7-3-18(4-8-21)15-26(32)31-20-6-10-25(24(30)17-20)35-27(11-13-34-14-12-27)22-9-5-19(28)16-23(22)29/h3-10,16-17,33H,2,11-15H2,1H3/p+1
InChIKeyJCBGPMCUTBDHEG-UHFFFAOYSA-O
XLogP6.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196894
N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126720308
3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol
CID 126727908
4-(2,4-dichlorophenyl)-N-(4-methoxy-3-methylphenyl)oxane-4-carboxamide
CID 95163453
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
ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749887
methyl 2-butan-2-yloxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 133229655
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196889
N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 133245793
N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100686861
ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749916

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium?
The IUPAC name of [4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium (CID 145196885) is [4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium.
What is the SMILES notation for [4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium?
The canonical SMILES for [4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium is CC[S+](O)c1ccc(CC(=O)Nc2ccc(OC3(c4ccc(Cl)cc4Cl)CCOCC3)c(F)c2)cc1.
What is the InChIKey of [4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium?
The InChIKey is JCBGPMCUTBDHEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26Cl2FNO4S/c1-2-36(33)21-7-3-18(4-8-21)15-26(32)31-20-6-10-25(24(30)17-20)35-27(11-13-34-14-12-27)22-9-5-19(28)16-23(22)29/h3-10,16-17,33H,2,11-15H2,1H3/p+1.
What are the key properties of [4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium?
[4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium has a molecular weight of 551.49 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxy-3-fluoroanilino]-2-oxoethyl]phenyl]-ethyl-hydroxysulfanium is sourced from PubChem (CID 145196885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).