(Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one

C21H20N2O6 — CID 67900366

IUPAC(Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1c(O)ccc2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H16N2O2.C4H4O4/c1-11-14(19-10-18-11)7-9-16(21)17-13-5-3-2-4-12(13)6-8-15(17)20;5-3(6)1-2-4(7)8/h2-6,8,10,20H,7,9H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKVUUZDMTXUELGT-BTJKTKAUSA-N
MW396.40 g/mol
LogP3.10
Rot. Bonds6

About (Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one

(Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one (PubChem CID 67900366) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
PubChem CID67900366
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1c(O)ccc2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H16N2O2.C4H4O4/c1-11-14(19-10-18-11)7-9-16(21)17-13-5-3-2-4-12(13)6-8-15(17)20;5-3(6)1-2-4(7)8/h2-6,8,10,20H,7,9H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKVUUZDMTXUELGT-BTJKTKAUSA-N
XLogP3.10
TPSA140.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.10
H-Bond Donors ≤ 54
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 (Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The IUPAC name of (Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one (CID 67900366) is (Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one is Cc1[nH]cnc1CCC(=O)c1c(O)ccc2ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The InChIKey is KVUUZDMTXUELGT-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H16N2O2.C4H4O4/c1-11-14(19-10-18-11)7-9-16(21)17-13-5-3-2-4-12(13)6-8-15(17)20;5-3(6)1-2-4(7)8/h2-6,8,10,20H,7,9H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
(Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one has a molecular weight of 396.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one is sourced from PubChem (CID 67900366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).