4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid

C23H17N3O4 — CID 67342038

IUPAC4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(Oc2ccccc2)ccc1C(=O)O)c1ccnc(-n2cccc2)c1
InChIInChI=1S/C23H17N3O4/c27-22(16-10-11-24-21(14-16)26-12-4-5-13-26)25-20-15-18(8-9-19(20)23(28)29)30-17-6-2-1-3-7-17/h1-15H,(H,25,27)(H,28,29)
InChIKeyLRDRLAJLNMXDGQ-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.62
Rot. Bonds6

About 4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid

4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid (PubChem CID 67342038) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid
PubChem CID67342038
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(Oc2ccccc2)ccc1C(=O)O)c1ccnc(-n2cccc2)c1
InChIInChI=1S/C23H17N3O4/c27-22(16-10-11-24-21(14-16)26-12-4-5-13-26)25-20-15-18(8-9-19(20)23(28)29)30-17-6-2-1-3-7-17/h1-15H,(H,25,27)(H,28,29)
InChIKeyLRDRLAJLNMXDGQ-UHFFFAOYSA-N
XLogP4.62
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid (CID 67342038) is 4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid is O=C(Nc1cc(Oc2ccccc2)ccc1C(=O)O)c1ccnc(-n2cccc2)c1.
What is the InChIKey of 4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid?
The InChIKey is LRDRLAJLNMXDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c27-22(16-10-11-24-21(14-16)26-12-4-5-13-26)25-20-15-18(8-9-19(20)23(28)29)30-17-6-2-1-3-7-17/h1-15H,(H,25,27)(H,28,29).
What are the key properties of 4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid?
4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid has a molecular weight of 399.41 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-2-[(2-pyrrol-1-ylpyridine-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 67342038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).