(E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone

C20H22N2O6 — CID 46700835

IUPAC(E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone
SMILESO=C(O)/C=C/C(=O)O.O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1
InChIInChI=1S/C16H18N2O2.C4H4O4/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14;5-3(6)1-2-4(7)8/h5-8,10-12H,1-4,9H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRLQFKEYRALXXEJ-WLHGVMLRSA-N
MW386.40 g/mol
LogP2.73
Rot. Bonds9

About (E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone

(E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone (PubChem CID 46700835) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone
PubChem CID46700835
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name(E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone
SMILESO=C(O)/C=C/C(=O)O.O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1
InChIInChI=1S/C16H18N2O2.C4H4O4/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14;5-3(6)1-2-4(7)8/h5-8,10-12H,1-4,9H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRLQFKEYRALXXEJ-WLHGVMLRSA-N
XLogP2.73
TPSA129.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone?
The IUPAC name of (E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone (CID 46700835) is (E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone.
What is the SMILES notation for (E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone?
The canonical SMILES for (E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone is O=C(O)/C=C/C(=O)O.O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1.
What is the InChIKey of (E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone?
The InChIKey is RLQFKEYRALXXEJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H18N2O2.C4H4O4/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14;5-3(6)1-2-4(7)8/h5-8,10-12H,1-4,9H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone?
(E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone has a molecular weight of 386.40 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone is sourced from PubChem (CID 46700835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).