2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid

C15H16N2O3 — CID 66961255

IUPAC2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(-n2cnc(C)c2)c(OCC)c1
InChIInChI=1S/C15H16N2O3/c1-4-20-14-7-12(11(3)15(18)19)5-6-13(14)17-8-10(2)16-9-17/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyBPWAUROXXZXXAB-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.68
Rot. Bonds5

About 2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid

2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 66961255) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID66961255
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(-n2cnc(C)c2)c(OCC)c1
InChIInChI=1S/C15H16N2O3/c1-4-20-14-7-12(11(3)15(18)19)5-6-13(14)17-8-10(2)16-9-17/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyBPWAUROXXZXXAB-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde
CID 73014041
1-(4-but-1-en-2-yl-2-methoxyphenyl)-4-methylimidazole
CID 91094143
benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate
CID 66618835
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
CID 142756510
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
1-(4-chloro-2-ethylphenyl)-4-methylimidazole
CID 146396670
(E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
CID 66961324
1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(3-phenylpropyl)urea
CID 24855735
2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid
CID 66839374
[2-(4-fluorophenyl)phenyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
CID 166069593
ethane;3-methoxy-4-(4-methylimidazol-1-yl)aniline
CID 144841192

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid (CID 66961255) is 2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(-n2cnc(C)c2)c(OCC)c1.
What is the InChIKey of 2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is BPWAUROXXZXXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-4-20-14-7-12(11(3)15(18)19)5-6-13(14)17-8-10(2)16-9-17/h5-9H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid?
2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 66961255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).