(E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid

C15H15NO3 — CID 2451326

IUPAC(E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid
SMILESCCCOc1nc2ccccc2cc1/C=C/C(=O)O
InChIInChI=1S/C15H15NO3/c1-2-9-19-15-12(7-8-14(17)18)10-11-5-3-4-6-13(11)16-15/h3-8,10H,2,9H2,1H3,(H,17,18)/b8-7+
InChIKeyXABXGCZYGRGUEQ-BQYQJAHWSA-N
MW257.29 g/mol
LogP3.12
Rot. Bonds5

About (E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid

(E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid (PubChem CID 2451326) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid
PubChem CID2451326
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name(E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid
SMILESCCCOc1nc2ccccc2cc1/C=C/C(=O)O
InChIInChI=1S/C15H15NO3/c1-2-9-19-15-12(7-8-14(17)18)10-11-5-3-4-6-13(11)16-15/h3-8,10H,2,9H2,1H3,(H,17,18)/b8-7+
InChIKeyXABXGCZYGRGUEQ-BQYQJAHWSA-N
XLogP3.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.12
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-(2-propoxyquinolin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid (CID 2451326) is (E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid is CCCOc1nc2ccccc2cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid?
The InChIKey is XABXGCZYGRGUEQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H15NO3/c1-2-9-19-15-12(7-8-14(17)18)10-11-5-3-4-6-13(11)16-15/h3-8,10H,2,9H2,1H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid?
(E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid has a molecular weight of 257.29 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 2451326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).