(E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid

C15H12ClNO2 — CID 82543977

IUPAC(E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cncc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C15H12ClNO2/c1-10(5-15(18)19)12-6-13(9-17-8-12)11-3-2-4-14(16)7-11/h2-9H,1H3,(H,18,19)/b10-5+
InChIKeyKKLUMQBSRGWBMB-BJMVGYQFSA-N
MW273.72 g/mol
LogP3.89
Rot. Bonds3

About (E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid

(E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid (PubChem CID 82543977) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is (E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid
PubChem CID82543977
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name(E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cncc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C15H12ClNO2/c1-10(5-15(18)19)12-6-13(9-17-8-12)11-3-2-4-14(16)7-11/h2-9H,1H3,(H,18,19)/b10-5+
InChIKeyKKLUMQBSRGWBMB-BJMVGYQFSA-N
XLogP3.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid (CID 82543977) is (E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid is C/C(=C\C(=O)O)c1cncc(-c2cccc(Cl)c2)c1.
What is the InChIKey of (E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid?
The InChIKey is KKLUMQBSRGWBMB-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H12ClNO2/c1-10(5-15(18)19)12-6-13(9-17-8-12)11-3-2-4-14(16)7-11/h2-9H,1H3,(H,18,19)/b10-5+.
What are the key properties of (E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid?
(E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid has a molecular weight of 273.72 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chlorophenyl)-3-pyridinyl]but-2-enoic acid is sourced from PubChem (CID 82543977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).