6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one

C27H24O3 — CID 102033872

IUPAC6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(CC2(C#Cc3ccccc3)CCc3cc(OC)ccc3C2=O)cc1
InChIInChI=1S/C27H24O3/c1-29-23-10-8-21(9-11-23)19-27(16-14-20-6-4-3-5-7-20)17-15-22-18-24(30-2)12-13-25(22)26(27)28/h3-13,18H,15,17,19H2,1-2H3
InChIKeyMQVPTIHULWDSIX-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.11
Rot. Bonds4

About 6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one

6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one (PubChem CID 102033872) has the molecular formula C27H24O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
PubChem CID102033872
Molecular FormulaC27H24O3
Molecular Weight396.49 g/mol
Exact Mass396.17
IUPAC Name6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(CC2(C#Cc3ccccc3)CCc3cc(OC)ccc3C2=O)cc1
InChIInChI=1S/C27H24O3/c1-29-23-10-8-21(9-11-23)19-27(16-14-20-6-4-3-5-7-20)17-15-22-18-24(30-2)12-13-25(22)26(27)28/h3-13,18H,15,17,19H2,1-2H3
InChIKeyMQVPTIHULWDSIX-UHFFFAOYSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
CID 102033873
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cyclopentan-1-amine
CID 134835753
5-(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one
CID 132563406
N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine
CID 134835752
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
2-[(4-methoxyphenyl)methyl]-2-phenylindene-1,3-dione
CID 56689373
6-methoxy-2-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-3,4-dihydronaphthalen-1-one
CID 15462159
(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one
CID 11726899
5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one
CID 132563408
6'-methoxyspiro[1,3,5-trioxocane-7,2'-3,4-dihydronaphthalene]-1'-one
CID 135016415

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one?
The IUPAC name of 6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one (CID 102033872) is 6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one is COc1ccc(CC2(C#Cc3ccccc3)CCc3cc(OC)ccc3C2=O)cc1.
What is the InChIKey of 6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one?
The InChIKey is MQVPTIHULWDSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O3/c1-29-23-10-8-21(9-11-23)19-27(16-14-20-6-4-3-5-7-20)17-15-22-18-24(30-2)12-13-25(22)26(27)28/h3-13,18H,15,17,19H2,1-2H3.
What are the key properties of 6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one?
6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one has a molecular weight of 396.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 102033872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).