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

C29H35O4S+ — CID 140692070

IUPAC3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one
SMILESCCCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C29H35O4S/c1-5-16-32-21-10-12-22(13-11-21)33-26-15-14-25(23-8-6-7-9-24(23)26)27(30)28(29(2,3)4)34-19-17-31-18-20-34/h6-15,28H,5,16-20H2,1-4H3/q+1
InChIKeyJWKKIGFWYYUTEA-UHFFFAOYSA-N
MW479.66 g/mol
LogP6.67
Rot. Bonds8

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

3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one (PubChem CID 140692070) 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-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one
PubChem CID140692070
Molecular FormulaC29H35O4S+
Molecular Weight479.66 g/mol
Exact Mass479.23
IUPAC Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one
SMILESCCCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C29H35O4S/c1-5-16-32-21-10-12-22(13-11-21)33-26-15-14-25(23-8-6-7-9-24(23)26)27(30)28(29(2,3)4)34-19-17-31-18-20-34/h6-15,28H,5,16-20H2,1-4H3/q+1
InChIKeyJWKKIGFWYYUTEA-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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Naphthalen-1-yl-(4-propoxynaphthalen-1-yl)methanone
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(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
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(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-ethylphenyl)prop-2-en-1-one
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CID 3056829
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1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(4,7-dimethoxy-naphthalen-1-yl)-propenone (6)
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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one (CID 140692070) is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one is CCCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)c3ccccc23)cc1.
What is the InChIKey of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one?
The InChIKey is JWKKIGFWYYUTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35O4S/c1-5-16-32-21-10-12-22(13-11-21)33-26-15-14-25(23-8-6-7-9-24(23)26)27(30)28(29(2,3)4)34-19-17-31-18-20-34/h6-15,28H,5,16-20H2,1-4H3/q+1.
What are the key properties of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one?
3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]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-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one is sourced from PubChem (CID 140692070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).