(2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

C25H26N2O5 — CID 18626529

IUPAC(2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3cc(OCCn4ccnc4)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C25H26N2O5/c1-29-22-9-6-19(24(30-2)25(22)31-3)14-18-5-4-17-15-20(7-8-21(17)23(18)28)32-13-12-27-11-10-26-16-27/h6-11,14-16H,4-5,12-13H2,1-3H3/b18-14+
InChIKeyUHIRMPFREQPUGB-NBVRZTHBSA-N
MW434.49 g/mol
LogP4.20
Rot. Bonds8

About (2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 18626529) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID18626529
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3cc(OCCn4ccnc4)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C25H26N2O5/c1-29-22-9-6-19(24(30-2)25(22)31-3)14-18-5-4-17-15-20(7-8-21(17)23(18)28)32-13-12-27-11-10-26-16-27/h6-11,14-16H,4-5,12-13H2,1-3H3/b18-14+
InChIKeyUHIRMPFREQPUGB-NBVRZTHBSA-N
XLogP4.20
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
CID 54154260
(2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
CID 18626475
4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid
CID 54557207
6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 54405154
2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
CID 54286466
7-(2-imidazol-1-ylethoxy)-2,3-dihydro-1H-quinolin-4-one
CID 18626516
2-(2-imidazol-1-ylethoxy)-4-propoxybenzaldehyde
CID 43471263
1-[2-(4-methoxyphenoxy)ethyl]imidazole
CID 868397
7-(2-imidazol-1-ylethoxy)-2,3-dihydrochromen-4-one
CID 18626469
6-(2-imidazol-1-ylethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 142643783
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 165342146
(2E)-6-methoxy-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 134848209

Frequently Asked Questions

What is the IUPAC name of (2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 18626529) is (2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc(/C=C2\CCc3cc(OCCn4ccnc4)ccc3C2=O)c(OC)c1OC.
What is the InChIKey of (2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is UHIRMPFREQPUGB-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-29-22-9-6-19(24(30-2)25(22)31-3)14-18-5-4-17-15-20(7-8-21(17)23(18)28)32-13-12-27-11-10-26-16-27/h6-11,14-16H,4-5,12-13H2,1-3H3/b18-14+.
What are the key properties of (2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 434.49 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(2-imidazol-1-ylethoxy)-2-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 18626529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).