(E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid

C14H13NO3 — CID 118350130

IUPAC(E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid
SMILESCc1cc(-c2ccc(/C=C/C(=O)O)o2)cc(C)n1
InChIInChI=1S/C14H13NO3/c1-9-7-11(8-10(2)15-9)13-5-3-12(18-13)4-6-14(16)17/h3-8H,1-2H3,(H,16,17)/b6-4+
InChIKeyWKUHMORRTJZPQS-GQCTYLIASA-N
MW243.26 g/mol
LogP3.06
Rot. Bonds3

About (E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid

(E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid (PubChem CID 118350130) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid
PubChem CID118350130
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid
SMILESCc1cc(-c2ccc(/C=C/C(=O)O)o2)cc(C)n1
InChIInChI=1S/C14H13NO3/c1-9-7-11(8-10(2)15-9)13-5-3-12(18-13)4-6-14(16)17/h3-8H,1-2H3,(H,16,17)/b6-4+
InChIKeyWKUHMORRTJZPQS-GQCTYLIASA-N
XLogP3.06
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337
3-[5-(4-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 776100
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid
CID 43826347
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
CID 17274123
3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid
CID 53401800
(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
CID 67169287
(E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid
CID 2063488
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 28665530
3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid
CID 53401722
(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 91679270

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid (CID 118350130) is (E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid is Cc1cc(-c2ccc(/C=C/C(=O)O)o2)cc(C)n1.
What is the InChIKey of (E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is WKUHMORRTJZPQS-GQCTYLIASA-N. The full InChI is InChI=1S/C14H13NO3/c1-9-7-11(8-10(2)15-9)13-5-3-12(18-13)4-6-14(16)17/h3-8H,1-2H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid?
(E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 243.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118350130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).