1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

C26H35O5S+ — CID 140692068

IUPAC1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C26H35O5S/c1-6-29-21-12-13-22(23(18-21)30-7-2)31-20-10-8-19(9-11-20)24(27)25(26(3,4)5)32-16-14-28-15-17-32/h8-13,18,25H,6-7,14-17H2,1-5H3/q+1
InChIKeyWKTZOPAKUSXQPN-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.52
Rot. Bonds9

About 1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 140692068) has the molecular formula C26H35O5S+ and a molecular weight of 459.63 g/mol. Its IUPAC name is 1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
PubChem CID140692068
Molecular FormulaC26H35O5S+
Molecular Weight459.63 g/mol
Exact Mass459.22
IUPAC Name1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C26H35O5S/c1-6-29-21-12-13-22(23(18-21)30-7-2)31-20-10-8-19(9-11-20)24(27)25(26(3,4)5)32-16-14-28-15-17-32/h8-13,18,25H,6-7,14-17H2,1-5H3/q+1
InChIKeyWKTZOPAKUSXQPN-UHFFFAOYSA-N
XLogP5.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one
CID 140692105
3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one
CID 140741740
[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate
CID 140753259
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 140741743
1-(3,4-diethoxyphenyl)-2-methoxy-2-methylpropan-1-one
CID 79202823
[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium
CID 140692066
3-amino-4-(4-ethoxyphenoxy)benzamide
CID 43448507
(4-butoxy-3-ethoxyphenyl)-morpholin-4-ylmethanone
CID 112762921
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
1-(2,5-diethoxyphenyl)ethanone
CID 4075332

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The IUPAC name of 1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 140692068) is 1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.
What is the SMILES notation for 1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The canonical SMILES for 1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is CCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)cc2)c(OCC)c1.
What is the InChIKey of 1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The InChIKey is WKTZOPAKUSXQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O5S/c1-6-29-21-12-13-22(23(18-21)30-7-2)31-20-10-8-19(9-11-20)24(27)25(26(3,4)5)32-16-14-28-15-17-32/h8-13,18,25H,6-7,14-17H2,1-5H3/q+1.
What are the key properties of 1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 459.63 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 140692068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).