but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one

C21H18N2O5 — CID 67900239

IUPACbut-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
SMILESCc1[nH]cnc1C=CC(=O)c1ccc2ccccc2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H14N2O.C4H4O4/c1-12-16(19-11-18-12)8-9-17(20)15-7-6-13-4-2-3-5-14(13)10-15;5-3(6)1-2-4(7)8/h2-11H,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyBCVKITXXERJAIM-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.48
Rot. Bonds5

About but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one

but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 67900239) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
PubChem CID67900239
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namebut-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
SMILESCc1[nH]cnc1C=CC(=O)c1ccc2ccccc2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H14N2O.C4H4O4/c1-12-16(19-11-18-12)8-9-17(20)15-7-6-13-4-2-3-5-14(13)10-15;5-3(6)1-2-4(7)8/h2-11H,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyBCVKITXXERJAIM-UHFFFAOYSA-N
XLogP3.48
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
(E)-1-(2-methoxyphenyl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
CID 14987253
1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
CID 139710300
(E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
CID 6443879
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
(E)-1-naphthalen-2-ylpent-2-ene-1,4-dione
CID 102019956
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
CID 14987263
(E)-3-hydroxy-1-naphthalen-2-ylprop-2-en-1-one
CID 12782042
(E)-1-naphthalen-2-yl-3-quinolin-2-ylprop-2-en-1-one
CID 66760009
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 17023046
(E)-1-naphthalen-2-ylhex-2-en-1-one
CID 22625485
(Z)-1-naphthalen-2-yl-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 92908632

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one (CID 67900239) is but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one is Cc1[nH]cnc1C=CC(=O)c1ccc2ccccc2c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is BCVKITXXERJAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O.C4H4O4/c1-12-16(19-11-18-12)8-9-17(20)15-7-6-13-4-2-3-5-14(13)10-15;5-3(6)1-2-4(7)8/h2-11H,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one?
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 378.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 67900239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).