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

C18H15ClN2O5 — CID 162643351

IUPAC2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOCc2ccc(Cl)cc2)cc1O
InChIInChI=1S/C18H15ClN2O5/c19-14-5-3-12(4-6-14)11-26-7-1-2-13-8-15(22)17(20-9-13)18(25)21-10-16(23)24/h3-6,8-9,22H,7,10-11H2,(H,21,25)(H,23,24)
InChIKeyBPEGGVWMZVSXMO-UHFFFAOYSA-N
MW374.78 g/mol
LogP1.82
Rot. Bonds6

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

2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 162643351) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
PubChem CID162643351
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOCc2ccc(Cl)cc2)cc1O
InChIInChI=1S/C18H15ClN2O5/c19-14-5-3-12(4-6-14)11-26-7-1-2-13-8-15(22)17(20-9-13)18(25)21-10-16(23)24/h3-6,8-9,22H,7,10-11H2,(H,21,25)(H,23,24)
InChIKeyBPEGGVWMZVSXMO-UHFFFAOYSA-N
XLogP1.82
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 51.82
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-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (CID 162643351) is 2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(C#CCOCc2ccc(Cl)cc2)cc1O.
What is the InChIKey of 2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is BPEGGVWMZVSXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c19-14-5-3-12(4-6-14)11-26-7-1-2-13-8-15(22)17(20-9-13)18(25)21-10-16(23)24/h3-6,8-9,22H,7,10-11H2,(H,21,25)(H,23,24).
What are the key properties of 2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 374.78 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[(4-chlorophenyl)methoxy]prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 162643351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).