3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid

C25H20N4O5 — CID 66844345

IUPAC3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid
SMILESN#Cc1c(N)nc(OCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccc(OC2CCOC2)cc1
InChIInChI=1S/C25H20N4O5/c26-11-20-22(16-4-6-18(7-5-16)34-19-8-9-32-14-19)21(12-27)24(29-23(20)28)33-13-15-2-1-3-17(10-15)25(30)31/h1-7,10,19H,8-9,13-14H2,(H2,28,29)(H,30,31)
InChIKeyPQEHOKGDCUYUBH-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.52
Rot. Bonds7

About 3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid

3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 66844345) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID66844345
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Name3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid
SMILESN#Cc1c(N)nc(OCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccc(OC2CCOC2)cc1
InChIInChI=1S/C25H20N4O5/c26-11-20-22(16-4-6-18(7-5-16)34-19-8-9-32-14-19)21(12-27)24(29-23(20)28)33-13-15-2-1-3-17(10-15)25(30)31/h1-7,10,19H,8-9,13-14H2,(H2,28,29)(H,30,31)
InChIKeyPQEHOKGDCUYUBH-UHFFFAOYSA-N
XLogP3.52
TPSA151.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid (CID 66844345) is 3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid is N#Cc1c(N)nc(OCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccc(OC2CCOC2)cc1.
What is the InChIKey of 3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is PQEHOKGDCUYUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5/c26-11-20-22(16-4-6-18(7-5-16)34-19-8-9-32-14-19)21(12-27)24(29-23(20)28)33-13-15-2-1-3-17(10-15)25(30)31/h1-7,10,19H,8-9,13-14H2,(H2,28,29)(H,30,31).
What are the key properties of 3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid?
3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 456.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-3,5-dicyano-4-[4-(oxolan-3-yloxy)phenyl]-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 66844345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).