(E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate

C18H20N2O7 — CID 70478495

IUPAC(E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate
SMILESCCOC(=O)COc1cccc(Cn2ccnc2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H16N2O3.C4H4O4/c1-2-18-14(17)10-19-13-5-3-4-12(8-13)9-16-7-6-15-11-16;5-3(6)1-2-4(7)8/h3-8,11H,2,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMNBSERZKOXSILR-WLHGVMLRSA-N
MW376.37 g/mol
LogP1.59
Rot. Bonds8

About (E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate

(E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate (PubChem CID 70478495) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate
PubChem CID70478495
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name(E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate
SMILESCCOC(=O)COc1cccc(Cn2ccnc2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H16N2O3.C4H4O4/c1-2-18-14(17)10-19-13-5-3-4-12(8-13)9-16-7-6-15-11-16;5-3(6)1-2-4(7)8/h3-8,11H,2,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMNBSERZKOXSILR-WLHGVMLRSA-N
XLogP1.59
TPSA127.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
CID 54081431
sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 174699094
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
ethyl 2-[3-(methylaminomethyl)phenoxy]acetate
CID 60882222
3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate
CID 61493245
2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
CID 12870444
1-imidazol-1-yl-2-(3-methylphenoxy)ethanone
CID 82113730
3-(imidazol-1-ylmethyl)benzaldehyde
CID 10397537
ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 55683728
ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625158
3-(3-ethoxyphenyl)-1-imidazol-1-ylpropan-1-one
CID 94265809
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate?
The IUPAC name of (E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate (CID 70478495) is (E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate.
What is the SMILES notation for (E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate?
The canonical SMILES for (E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate is CCOC(=O)COc1cccc(Cn2ccnc2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate?
The InChIKey is MNBSERZKOXSILR-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H16N2O3.C4H4O4/c1-2-18-14(17)10-19-13-5-3-4-12(8-13)9-16-7-6-15-11-16;5-3(6)1-2-4(7)8/h3-8,11H,2,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate?
(E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate has a molecular weight of 376.37 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate is sourced from PubChem (CID 70478495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).