5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

C22H24O4 — CID 4797185

IUPAC5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(C=C2CCc3c(C)cc(C)cc3C2=O)cc(OC)c1OC
InChIInChI=1S/C22H24O4/c1-13-8-14(2)17-7-6-16(21(23)18(17)9-13)10-15-11-19(24-3)22(26-5)20(12-15)25-4/h8-12H,6-7H2,1-5H3
InChIKeyYTIXFRBSHWGZLF-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.54
Rot. Bonds4

About 5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 4797185) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID4797185
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(C=C2CCc3c(C)cc(C)cc3C2=O)cc(OC)c1OC
InChIInChI=1S/C22H24O4/c1-13-8-14(2)17-7-6-16(21(23)18(17)9-13)10-15-11-19(24-3)22(26-5)20(12-15)25-4/h8-12H,6-7H2,1-5H3
InChIKeyYTIXFRBSHWGZLF-UHFFFAOYSA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 4797185) is 5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1cc(C=C2CCc3c(C)cc(C)cc3C2=O)cc(OC)c1OC.
What is the InChIKey of 5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is YTIXFRBSHWGZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-13-8-14(2)17-7-6-16(21(23)18(17)9-13)10-15-11-19(24-3)22(26-5)20(12-15)25-4/h8-12H,6-7H2,1-5H3.
What are the key properties of 5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 352.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 4797185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).