3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one

C29H35O4S+ — CID 140692091

IUPAC3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one
SMILESCCCOc1ccc2cc(Oc3ccc(C(=O)C([S+]4CCOCC4)C(C)(C)C)cc3)ccc2c1
InChIInChI=1S/C29H35O4S/c1-5-14-32-25-12-8-23-20-26(13-9-22(23)19-25)33-24-10-6-21(7-11-24)27(30)28(29(2,3)4)34-17-15-31-16-18-34/h6-13,19-20,28H,5,14-18H2,1-4H3/q+1
InChIKeyRXTLGAUBRAFVQU-UHFFFAOYSA-N
MW479.66 g/mol
LogP6.67
Rot. Bonds8

About 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one

3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one (PubChem CID 140692091) has the molecular formula C29H35O4S+ and a molecular weight of 479.66 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one
PubChem CID140692091
Molecular FormulaC29H35O4S+
Molecular Weight479.66 g/mol
Exact Mass479.23
IUPAC Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one
SMILESCCCOc1ccc2cc(Oc3ccc(C(=O)C([S+]4CCOCC4)C(C)(C)C)cc3)ccc2c1
InChIInChI=1S/C29H35O4S/c1-5-14-32-25-12-8-23-20-26(13-9-22(23)19-25)33-24-10-6-21(7-11-24)27(30)28(29(2,3)4)34-17-15-31-16-18-34/h6-13,19-20,28H,5,14-18H2,1-4H3/q+1
InChIKeyRXTLGAUBRAFVQU-UHFFFAOYSA-N
XLogP6.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.67
H-Bond Donors ≤ 50
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

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CID 24818332
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Naphthalen-1-yl-(4-butoxynaphthalen-1-yl)methanone
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CID 61833537

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one?
The IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one (CID 140692091) is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one is CCCOc1ccc2cc(Oc3ccc(C(=O)C([S+]4CCOCC4)C(C)(C)C)cc3)ccc2c1.
What is the InChIKey of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one?
The InChIKey is RXTLGAUBRAFVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35O4S/c1-5-14-32-25-12-8-23-20-26(13-9-22(23)19-25)33-24-10-6-21(7-11-24)27(30)28(29(2,3)4)34-17-15-31-16-18-34/h6-13,19-20,28H,5,14-18H2,1-4H3/q+1.
What are the key properties of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one?
3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one has a molecular weight of 479.66 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(6-propoxynaphthalen-2-yl)oxyphenyl]butan-1-one is sourced from PubChem (CID 140692091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).