2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid

C23H19N5O4 — CID 69456310

IUPAC2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(CNc2nccc(C(C#N)=C3Nc4ccccc4O3)n2)cc1)C(=O)O
InChIInChI=1S/C23H19N5O4/c1-14(22(29)30)31-16-8-6-15(7-9-16)13-26-23-25-11-10-18(28-23)17(12-24)21-27-19-4-2-3-5-20(19)32-21/h2-11,14,27H,13H2,1H3,(H,29,30)(H,25,26,28)
InChIKeyAGNTUXJEAUANFQ-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.64
Rot. Bonds7

About 2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid

2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid (PubChem CID 69456310) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid
PubChem CID69456310
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(CNc2nccc(C(C#N)=C3Nc4ccccc4O3)n2)cc1)C(=O)O
InChIInChI=1S/C23H19N5O4/c1-14(22(29)30)31-16-8-6-15(7-9-16)13-26-23-25-11-10-18(28-23)17(12-24)21-27-19-4-2-3-5-20(19)32-21/h2-11,14,27H,13H2,1H3,(H,29,30)(H,25,26,28)
InChIKeyAGNTUXJEAUANFQ-UHFFFAOYSA-N
XLogP3.64
TPSA129.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid (CID 69456310) is 2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid is CC(Oc1ccc(CNc2nccc(C(C#N)=C3Nc4ccccc4O3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is AGNTUXJEAUANFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-14(22(29)30)31-16-8-6-15(7-9-16)13-26-23-25-11-10-18(28-23)17(12-24)21-27-19-4-2-3-5-20(19)32-21/h2-11,14,27H,13H2,1H3,(H,29,30)(H,25,26,28).
What are the key properties of 2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid?
2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 429.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 69456310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).