(E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid

C16H15NO3 — CID 80632890

IUPAC(E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(Oc2ccc(/C=C/C(=O)O)cn2)cc1C
InChIInChI=1S/C16H15NO3/c1-11-3-6-14(9-12(11)2)20-15-7-4-13(10-17-15)5-8-16(18)19/h3-10H,1-2H3,(H,18,19)/b8-5+
InChIKeyWSIGCNFZWNULAY-VMPITWQZSA-N
MW269.30 g/mol
LogP3.59
Rot. Bonds4

About (E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80632890) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid
PubChem CID80632890
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(Oc2ccc(/C=C/C(=O)O)cn2)cc1C
InChIInChI=1S/C16H15NO3/c1-11-3-6-14(9-12(11)2)20-15-7-4-13(10-17-15)5-8-16(18)19/h3-10H,1-2H3,(H,18,19)/b8-5+
InChIKeyWSIGCNFZWNULAY-VMPITWQZSA-N
XLogP3.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.59
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-[6-(4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 21287966
(E)-3-[6-(4-methylsulfanylphenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632893
(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid
CID 80638679
(E)-3-[6-(3-cyanophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633791
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
(E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid
CID 116802424
2-(3,4-dimethylphenoxy)-5-methylpyridine
CID 123670346
3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid
CID 123253497
(E)-3-[6-(4-bromo-2-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633344
(E)-3-[6-(2-bromo-4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632966
(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid
CID 89123097
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22684221

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid (CID 80632890) is (E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid is Cc1ccc(Oc2ccc(/C=C/C(=O)O)cn2)cc1C.
What is the InChIKey of (E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is WSIGCNFZWNULAY-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11-3-6-14(9-12(11)2)20-15-7-4-13(10-17-15)5-8-16(18)19/h3-10H,1-2H3,(H,18,19)/b8-5+.
What are the key properties of (E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 269.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(3,4-dimethylphenoxy)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80632890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).