2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid

C23H18N2O5 — CID 129027242

IUPAC2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOc2ccc(-c3ccccc3)cc2)cc1O
InChIInChI=1S/C23H18N2O5/c26-20-13-16(14-24-22(20)23(29)25-15-21(27)28)5-4-12-30-19-10-8-18(9-11-19)17-6-2-1-3-7-17/h1-3,6-11,13-14,26H,12,15H2,(H,25,29)(H,27,28)
InChIKeyWKSCDDRDKBQPHE-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.70
Rot. Bonds6

About 2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid

2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 129027242) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID129027242
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOc2ccc(-c3ccccc3)cc2)cc1O
InChIInChI=1S/C23H18N2O5/c26-20-13-16(14-24-22(20)23(29)25-15-21(27)28)5-4-12-30-19-10-8-18(9-11-19)17-6-2-1-3-7-17/h1-3,6-11,13-14,26H,12,15H2,(H,25,29)(H,27,28)
InChIKeyWKSCDDRDKBQPHE-UHFFFAOYSA-N
XLogP2.70
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid (CID 129027242) is 2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(-c3ccccc3)cc2)cc1O.
What is the InChIKey of 2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is WKSCDDRDKBQPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c26-20-13-16(14-24-22(20)23(29)25-15-21(27)28)5-4-12-30-19-10-8-18(9-11-19)17-6-2-1-3-7-17/h1-3,6-11,13-14,26H,12,15H2,(H,25,29)(H,27,28).
What are the key properties of 2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 402.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-5-[3-(4-phenylphenoxy)prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 129027242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).