3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid

C21H24N2O4 — CID 66970244

IUPAC3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1COc1cccc(N2CCCC2)n1
InChIInChI=1S/C21H24N2O4/c1-15(26-2)20(21(24)25)17-9-4-3-8-16(17)14-27-19-11-7-10-18(22-19)23-12-5-6-13-23/h3-4,7-11H,5-6,12-14H2,1-2H3,(H,24,25)
InChIKeyIOYSUVSLWKUKOW-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.72
Rot. Bonds7

About 3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid

3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid (PubChem CID 66970244) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid
PubChem CID66970244
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1COc1cccc(N2CCCC2)n1
InChIInChI=1S/C21H24N2O4/c1-15(26-2)20(21(24)25)17-9-4-3-8-16(17)14-27-19-11-7-10-18(22-19)23-12-5-6-13-23/h3-4,7-11H,5-6,12-14H2,1-2H3,(H,24,25)
InChIKeyIOYSUVSLWKUKOW-UHFFFAOYSA-N
XLogP3.72
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid?
The IUPAC name of 3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid (CID 66970244) is 3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid is COC(C)=C(C(=O)O)c1ccccc1COc1cccc(N2CCCC2)n1.
What is the InChIKey of 3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid?
The InChIKey is IOYSUVSLWKUKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(26-2)20(21(24)25)17-9-4-3-8-16(17)14-27-19-11-7-10-18(22-19)23-12-5-6-13-23/h3-4,7-11H,5-6,12-14H2,1-2H3,(H,24,25).
What are the key properties of 3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid?
3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid is sourced from PubChem (CID 66970244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).