2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one

C21H22O4 — CID 75946858

IUPAC2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
SMILESCCOc1ccc(C=C2CCc3cc(O)ccc3C2=O)cc1OCC
InChIInChI=1S/C21H22O4/c1-3-24-19-10-5-14(12-20(19)25-4-2)11-16-7-6-15-13-17(22)8-9-18(15)21(16)23/h5,8-13,22H,3-4,6-7H2,1-2H3
InChIKeyJPAOYGXEOHKIOD-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.40
Rot. Bonds5

About 2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one

2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one (PubChem CID 75946858) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
PubChem CID75946858
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
SMILESCCOc1ccc(C=C2CCc3cc(O)ccc3C2=O)cc1OCC
InChIInChI=1S/C21H22O4/c1-3-24-19-10-5-14(12-20(19)25-4-2)11-16-7-6-15-13-17(22)8-9-18(15)21(16)23/h5,8-13,22H,3-4,6-7H2,1-2H3
InChIKeyJPAOYGXEOHKIOD-UHFFFAOYSA-N
XLogP4.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 9447281
2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide
CID 16555399
2-[2-ethoxy-4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-dimethylacetamide
CID 2697143
(2Z)-2-[(6-amino-3-pyridinyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 139011356
(2E)-2-[(3-chlorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 47091844
(2E)-6-hydroxy-2-[(4-phenylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 11595033
2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 54086101
6-hydroxy-2-[(4-piperidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 72684500
(2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 178159399
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 155181366
(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583137
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one (CID 75946858) is 2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one is CCOc1ccc(C=C2CCc3cc(O)ccc3C2=O)cc1OCC.
What is the InChIKey of 2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
The InChIKey is JPAOYGXEOHKIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-3-24-19-10-5-14(12-20(19)25-4-2)11-16-7-6-15-13-17(22)8-9-18(15)21(16)23/h5,8-13,22H,3-4,6-7H2,1-2H3.
What are the key properties of 2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one has a molecular weight of 338.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 75946858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).