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

C31H33O4S+ — CID 140692110

IUPAC1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCOc1ccc2cc(Oc3ccc(C(=O)C([S+]4CCOCC4)C(C)(C)C)c4ccccc34)ccc2c1
InChIInChI=1S/C31H33O4S/c1-31(2,3)30(36-17-15-34-16-18-36)29(32)27-13-14-28(26-8-6-5-7-25(26)27)35-24-12-10-21-19-23(33-4)11-9-22(21)20-24/h5-14,19-20,30H,15-18H2,1-4H3/q+1
InChIKeyKLGNPYHYXCDZAN-UHFFFAOYSA-N
MW501.67 g/mol
LogP7.04
Rot. Bonds6

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

1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 140692110) has the molecular formula C31H33O4S+ and a molecular weight of 501.67 g/mol. Its IUPAC name is 1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
PubChem CID140692110
Molecular FormulaC31H33O4S+
Molecular Weight501.67 g/mol
Exact Mass501.21
IUPAC Name1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCOc1ccc2cc(Oc3ccc(C(=O)C([S+]4CCOCC4)C(C)(C)C)c4ccccc34)ccc2c1
InChIInChI=1S/C31H33O4S/c1-31(2,3)30(36-17-15-34-16-18-36)29(32)27-13-14-28(26-8-6-5-7-25(26)27)35-24-12-10-21-19-23(33-4)11-9-22(21)20-24/h5-14,19-20,30H,15-18H2,1-4H3/q+1
InChIKeyKLGNPYHYXCDZAN-UHFFFAOYSA-N
XLogP7.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 57.04
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The IUPAC name of 1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 140692110) is 1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.
What is the SMILES notation for 1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The canonical SMILES for 1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is COc1ccc2cc(Oc3ccc(C(=O)C([S+]4CCOCC4)C(C)(C)C)c4ccccc34)ccc2c1.
What is the InChIKey of 1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The InChIKey is KLGNPYHYXCDZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33O4S/c1-31(2,3)30(36-17-15-34-16-18-36)29(32)27-13-14-28(26-8-6-5-7-25(26)27)35-24-12-10-21-19-23(33-4)11-9-22(21)20-24/h5-14,19-20,30H,15-18H2,1-4H3/q+1.
What are the key properties of 1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 501.67 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 140692110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).