2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

C19H17ClN2O5 — CID 162646275

IUPAC2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOCCc2ccc(Cl)cc2)cc1O
InChIInChI=1S/C19H17ClN2O5/c20-15-5-3-13(4-6-15)7-9-27-8-1-2-14-10-16(23)18(21-11-14)19(26)22-12-17(24)25/h3-6,10-11,23H,7-9,12H2,(H,22,26)(H,24,25)
InChIKeyNIMMHBWSIJAMQM-UHFFFAOYSA-N
MW388.81 g/mol
LogP1.87
Rot. Bonds7

About 2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 162646275) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is 2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
PubChem CID162646275
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOCCc2ccc(Cl)cc2)cc1O
InChIInChI=1S/C19H17ClN2O5/c20-15-5-3-13(4-6-15)7-9-27-8-1-2-14-10-16(23)18(21-11-14)19(26)22-12-17(24)25/h3-6,10-11,23H,7-9,12H2,(H,22,26)(H,24,25)
InChIKeyNIMMHBWSIJAMQM-UHFFFAOYSA-N
XLogP1.87
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (CID 162646275) is 2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(C#CCOCCc2ccc(Cl)cc2)cc1O.
What is the InChIKey of 2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is NIMMHBWSIJAMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c20-15-5-3-13(4-6-15)7-9-27-8-1-2-14-10-16(23)18(21-11-14)19(26)22-12-17(24)25/h3-6,10-11,23H,7-9,12H2,(H,22,26)(H,24,25).
What are the key properties of 2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 388.81 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[2-(4-chlorophenyl)ethoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 162646275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).