2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid

C15H17N3O3 — CID 66839374

IUPAC2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid
SMILESCCC(=Cc1cc(OC)c(-n2cnc(C)c2)cn1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-4-11(15(19)20)5-12-6-14(21-3)13(7-16-12)18-8-10(2)17-9-18/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyXEDXSMWTXVVXCO-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.46
Rot. Bonds5

About 2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid

2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid (PubChem CID 66839374) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid
PubChem CID66839374
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid
SMILESCCC(=Cc1cc(OC)c(-n2cnc(C)c2)cn1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-4-11(15(19)20)5-12-6-14(21-3)13(7-16-12)18-8-10(2)17-9-18/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyXEDXSMWTXVVXCO-UHFFFAOYSA-N
XLogP2.46
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.46
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

(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
(2E)-2-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanamide
CID 172813669
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960189
4-methoxy-N-methyl-5-(4-methylimidazol-1-yl)pyridin-2-amine
CID 169237582
(2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960340
1-(4-but-1-en-2-yl-2-methoxyphenyl)-4-methylimidazole
CID 91094143
(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
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 66839567
1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(3-phenylpropyl)urea
CID 24855735

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid?
The IUPAC name of 2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid (CID 66839374) is 2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid is CCC(=Cc1cc(OC)c(-n2cnc(C)c2)cn1)C(=O)O.
What is the InChIKey of 2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid?
The InChIKey is XEDXSMWTXVVXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-4-11(15(19)20)5-12-6-14(21-3)13(7-16-12)18-8-10(2)17-9-18/h5-9H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid?
2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid is sourced from PubChem (CID 66839374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).