2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid

C32H34N2O3 — CID 145355696

IUPAC2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid
SMILESC/C=C(\C)c1ccccn1.C=C(C)c1cc(C(=O)O)ccn1.CCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H14O.C9H9NO2.C9H11N/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13;1-6(2)8-5-7(9(11)12)3-4-10-8;1-3-8(2)9-6-4-5-7-10-9/h3-11H,2H2,1H3;3-5H,1H2,2H3,(H,11,12);3-7H,1-2H3/b;;8-3+
InChIKeyUKTIMRYKTKFBEQ-UFEHMRJNSA-N
MW494.64 g/mol
LogP8.36
Rot. Bonds6

About 2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid

2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid (PubChem CID 145355696) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid
PubChem CID145355696
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid
SMILESC/C=C(\C)c1ccccn1.C=C(C)c1cc(C(=O)O)ccn1.CCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H14O.C9H9NO2.C9H11N/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13;1-6(2)8-5-7(9(11)12)3-4-10-8;1-3-8(2)9-6-4-5-7-10-9/h3-11H,2H2,1H3;3-5H,1H2,2H3,(H,11,12);3-7H,1-2H3/b;;8-3+
InChIKeyUKTIMRYKTKFBEQ-UFEHMRJNSA-N
XLogP8.36
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
The IUPAC name of 2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid (CID 145355696) is 2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid is C/C=C(\C)c1ccccn1.C=C(C)c1cc(C(=O)O)ccn1.CCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
The InChIKey is UKTIMRYKTKFBEQ-UFEHMRJNSA-N. The full InChI is InChI=1S/C14H14O.C9H9NO2.C9H11N/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13;1-6(2)8-5-7(9(11)12)3-4-10-8;1-3-8(2)9-6-4-5-7-10-9/h3-11H,2H2,1H3;3-5H,1H2,2H3,(H,11,12);3-7H,1-2H3/b;;8-3+.
What are the key properties of 2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid has a molecular weight of 494.64 g/mol, XLogP of 8.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-en-2-yl]pyridine;1-ethyl-4-phenoxybenzene;2-prop-1-en-2-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 145355696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).