sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

C17H21N2NaO4 — CID 174699094

IUPACsodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESCCOC(C)=O.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1.[H-].[Na+]
InChIInChI=1S/C13H12N2O2.C4H8O2.Na.H/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;1-3-6-4(2)5;;/h1-8,10H,9H2,(H,16,17);3H2,1-2H3;;/q;;+1;-1/b6-5+;;;
InChIKeyDSQRWNVYXJEHGE-FWMLTEASSA-N
MW340.36 g/mol
LogP-0.28
Rot. Bonds5

About sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 174699094) has the molecular formula C17H21N2NaO4 and a molecular weight of 340.36 g/mol. Its IUPAC name is sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Namesodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID174699094
Molecular FormulaC17H21N2NaO4
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC Namesodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESCCOC(C)=O.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1.[H-].[Na+]
InChIInChI=1S/C13H12N2O2.C4H8O2.Na.H/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;1-3-6-4(2)5;;/h1-8,10H,9H2,(H,16,17);3H2,1-2H3;;/q;;+1;-1/b6-5+;;;
InChIKeyDSQRWNVYXJEHGE-FWMLTEASSA-N
XLogP-0.28
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 5-0.28
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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Related Compounds

sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
CID 54081431
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
(E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid
CID 166452523
(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233082
(E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate
CID 70478495
(Z)-N-[4-(imidazol-1-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 69488579
ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate
CID 122647656
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
(E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol
CID 70049349
3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76952602
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 54974833

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (CID 174699094) is sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid is CCOC(C)=O.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1.[H-].[Na+].
What is the InChIKey of sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is DSQRWNVYXJEHGE-FWMLTEASSA-N. The full InChI is InChI=1S/C13H12N2O2.C4H8O2.Na.H/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;1-3-6-4(2)5;;/h1-8,10H,9H2,(H,16,17);3H2,1-2H3;;/q;;+1;-1/b6-5+;;;.
What are the key properties of sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 340.36 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 174699094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).