(2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one

C25H19Cl3O3 — CID 6062743

IUPAC(2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CCc3ccccc3C2=O)ccc1COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl3O3/c1-30-23-11-15(10-17-9-8-16-4-2-3-5-20(16)24(17)29)6-7-18(23)14-31-25-21(27)12-19(26)13-22(25)28/h2-7,10-13H,8-9,14H2,1H3/b17-10+
InChIKeySTZJVIIUTUOOBT-LICLKQGHSA-N
MW473.78 g/mol
LogP7.45
Rot. Bonds5

About (2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 6062743) has the molecular formula C25H19Cl3O3 and a molecular weight of 473.78 g/mol. Its IUPAC name is (2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID6062743
Molecular FormulaC25H19Cl3O3
Molecular Weight473.78 g/mol
Exact Mass472.04
IUPAC Name(2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CCc3ccccc3C2=O)ccc1COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl3O3/c1-30-23-11-15(10-17-9-8-16-4-2-3-5-20(16)24(17)29)6-7-18(23)14-31-25-21(27)12-19(26)13-22(25)28/h2-7,10-13H,8-9,14H2,1H3/b17-10+
InChIKeySTZJVIIUTUOOBT-LICLKQGHSA-N
XLogP7.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.78
LogP ≤ 57.45
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 (2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 6062743) is (2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one is COc1cc(/C=C2\CCc3ccccc3C2=O)ccc1COc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is STZJVIIUTUOOBT-LICLKQGHSA-N. The full InChI is InChI=1S/C25H19Cl3O3/c1-30-23-11-15(10-17-9-8-16-4-2-3-5-20(16)24(17)29)6-7-18(23)14-31-25-21(27)12-19(26)13-22(25)28/h2-7,10-13H,8-9,14H2,1H3/b17-10+.
What are the key properties of (2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 473.78 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 6062743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).