4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid

C23H20N2O4 — CID 54557207

IUPAC4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2CCc3cc(OCCn4ccnc4)ccc3C2=O)cc1
InChIInChI=1S/C23H20N2O4/c26-22-19(13-16-1-3-17(4-2-16)23(27)28)6-5-18-14-20(7-8-21(18)22)29-12-11-25-10-9-24-15-25/h1-4,7-10,13-15H,5-6,11-12H2,(H,27,28)
InChIKeyZNZZRLZWASREFW-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.87
Rot. Bonds6

About 4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid

4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid (PubChem CID 54557207) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid
PubChem CID54557207
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2CCc3cc(OCCn4ccnc4)ccc3C2=O)cc1
InChIInChI=1S/C23H20N2O4/c26-22-19(13-16-1-3-17(4-2-16)23(27)28)6-5-18-14-20(7-8-21(18)22)29-12-11-25-10-9-24-15-25/h1-4,7-10,13-15H,5-6,11-12H2,(H,27,28)
InChIKeyZNZZRLZWASREFW-UHFFFAOYSA-N
XLogP3.87
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid (CID 54557207) is 4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid is O=C(O)c1ccc(C=C2CCc3cc(OCCn4ccnc4)ccc3C2=O)cc1.
What is the InChIKey of 4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid?
The InChIKey is ZNZZRLZWASREFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c26-22-19(13-16-1-3-17(4-2-16)23(27)28)6-5-18-14-20(7-8-21(18)22)29-12-11-25-10-9-24-15-25/h1-4,7-10,13-15H,5-6,11-12H2,(H,27,28).
What are the key properties of 4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid?
4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid has a molecular weight of 388.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 54557207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).