(E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one

C21H18O3 — CID 45257601

IUPAC(E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
SMILESCOc1cccc(OC)c1/C=C/C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H18O3/c1-23-20-8-5-9-21(24-2)18(20)12-13-19(22)17-11-10-15-6-3-4-7-16(15)14-17/h3-14H,1-2H3/b13-12+
InChIKeySXDOUCKPDDQBCY-OUKQBFOZSA-N
MW318.37 g/mol
LogP4.75
Rot. Bonds5

About (E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one

(E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 45257601) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
PubChem CID45257601
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
SMILESCOc1cccc(OC)c1/C=C/C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H18O3/c1-23-20-8-5-9-21(24-2)18(20)12-13-19(22)17-11-10-15-6-3-4-7-16(15)14-17/h3-14H,1-2H3/b13-12+
InChIKeySXDOUCKPDDQBCY-OUKQBFOZSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one (CID 45257601) is (E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one is COc1cccc(OC)c1/C=C/C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is SXDOUCKPDDQBCY-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H18O3/c1-23-20-8-5-9-21(24-2)18(20)12-13-19(22)17-11-10-15-6-3-4-7-16(15)14-17/h3-14H,1-2H3/b13-12+.
What are the key properties of (E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one?
(E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 318.37 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 45257601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).