[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate

C22H18N2O6 — CID 162769995

IUPAC[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate
SMILESCOc1cccc(NC(=O)CC(=O)c2ccc(-c3ccc(O)c(OC=O)c3)cc2)n1
InChIInChI=1S/C22H18N2O6/c1-29-22-4-2-3-20(24-22)23-21(28)12-18(27)15-7-5-14(6-8-15)16-9-10-17(26)19(11-16)30-13-25/h2-11,13,26H,12H2,1H3,(H,23,24,28)
InChIKeyRFRMWJCFODEVPD-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.21
Rot. Bonds8

About [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate

[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate (PubChem CID 162769995) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate.

Molecular Properties

Compound Name[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate
PubChem CID162769995
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate
SMILESCOc1cccc(NC(=O)CC(=O)c2ccc(-c3ccc(O)c(OC=O)c3)cc2)n1
InChIInChI=1S/C22H18N2O6/c1-29-22-4-2-3-20(24-22)23-21(28)12-18(27)15-7-5-14(6-8-15)16-9-10-17(26)19(11-16)30-13-25/h2-11,13,26H,12H2,1H3,(H,23,24,28)
InChIKeyRFRMWJCFODEVPD-UHFFFAOYSA-N
XLogP3.21
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate?
The IUPAC name of [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate (CID 162769995) is [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate.
What is the SMILES notation for [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate?
The canonical SMILES for [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate is COc1cccc(NC(=O)CC(=O)c2ccc(-c3ccc(O)c(OC=O)c3)cc2)n1.
What is the InChIKey of [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate?
The InChIKey is RFRMWJCFODEVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-29-22-4-2-3-20(24-22)23-21(28)12-18(27)15-7-5-14(6-8-15)16-9-10-17(26)19(11-16)30-13-25/h2-11,13,26H,12H2,1H3,(H,23,24,28).
What are the key properties of [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate?
[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate has a molecular weight of 406.39 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate is sourced from PubChem (CID 162769995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).