2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol

C20H18O2S — CID 127049607

IUPAC2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol
SMILESOc1c(C(=C2CCOCC2)c2cccs2)ccc2ccccc12
InChIInChI=1S/C20H18O2S/c21-20-16-5-2-1-4-14(16)7-8-17(20)19(18-6-3-13-23-18)15-9-11-22-12-10-15/h1-8,13,21H,9-12H2
InChIKeyPUJNVZGZPCFJAZ-UHFFFAOYSA-N
MW322.43 g/mol
LogP5.22
Rot. Bonds2

About 2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol

2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol (PubChem CID 127049607) has the molecular formula C20H18O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol
PubChem CID127049607
Molecular FormulaC20H18O2S
Molecular Weight322.43 g/mol
Exact Mass322.10
IUPAC Name2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol
SMILESOc1c(C(=C2CCOCC2)c2cccs2)ccc2ccccc12
InChIInChI=1S/C20H18O2S/c21-20-16-5-2-1-4-14(16)7-8-17(20)19(18-6-3-13-23-18)15-9-11-22-12-10-15/h1-8,13,21H,9-12H2
InChIKeyPUJNVZGZPCFJAZ-UHFFFAOYSA-N
XLogP5.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol?
The IUPAC name of 2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol (CID 127049607) is 2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol.
What is the SMILES notation for 2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol?
The canonical SMILES for 2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol is Oc1c(C(=C2CCOCC2)c2cccs2)ccc2ccccc12.
What is the InChIKey of 2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol?
The InChIKey is PUJNVZGZPCFJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2S/c21-20-16-5-2-1-4-14(16)7-8-17(20)19(18-6-3-13-23-18)15-9-11-22-12-10-15/h1-8,13,21H,9-12H2.
What are the key properties of 2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol?
2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol has a molecular weight of 322.43 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[oxan-4-ylidene(thiophen-2-yl)methyl]naphthalen-1-ol is sourced from PubChem (CID 127049607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).