(E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid

C16H14ClNO3 — CID 80638498

IUPAC(E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(Cl)ccc1Oc1ncc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C16H14ClNO3/c1-10-8-13(17)4-5-14(10)21-16-11(2)7-12(9-18-16)3-6-15(19)20/h3-9H,1-2H3,(H,19,20)/b6-3+
InChIKeyZBYQGCNCHPJDJW-ZZXKWVIFSA-N
MW303.75 g/mol
LogP4.24
Rot. Bonds4

About (E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 80638498) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is (E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID80638498
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name(E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(Cl)ccc1Oc1ncc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C16H14ClNO3/c1-10-8-13(17)4-5-14(10)21-16-11(2)7-12(9-18-16)3-6-15(19)20/h3-9H,1-2H3,(H,19,20)/b6-3+
InChIKeyZBYQGCNCHPJDJW-ZZXKWVIFSA-N
XLogP4.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 80638498) is (E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid is Cc1cc(Cl)ccc1Oc1ncc(/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ZBYQGCNCHPJDJW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-10-8-13(17)4-5-14(10)21-16-11(2)7-12(9-18-16)3-6-15(19)20/h3-9H,1-2H3,(H,19,20)/b6-3+.
What are the key properties of (E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 303.75 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80638498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).