4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid

C28H18N2O7 — CID 25099292

IUPAC4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid
SMILESCOc1cc(-c2ccncc2C(=O)O)c2c(=O)c(-c3ccc(-c4ccncc4C(=O)O)cc3)coc2c1
InChIInChI=1S/C28H18N2O7/c1-36-17-10-20(19-7-9-30-13-22(19)28(34)35)25-24(11-17)37-14-23(26(25)31)16-4-2-15(3-5-16)18-6-8-29-12-21(18)27(32)33/h2-14H,1H3,(H,32,33)(H,34,35)
InChIKeyRLJNPEXDINMGBP-UHFFFAOYSA-N
MW494.46 g/mol
LogP4.99
Rot. Bonds6

About 4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid

4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid (PubChem CID 25099292) has the molecular formula C28H18N2O7 and a molecular weight of 494.46 g/mol. Its IUPAC name is 4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid
PubChem CID25099292
Molecular FormulaC28H18N2O7
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC Name4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid
SMILESCOc1cc(-c2ccncc2C(=O)O)c2c(=O)c(-c3ccc(-c4ccncc4C(=O)O)cc3)coc2c1
InChIInChI=1S/C28H18N2O7/c1-36-17-10-20(19-7-9-30-13-22(19)28(34)35)25-24(11-17)37-14-23(26(25)31)16-4-2-15(3-5-16)18-6-8-29-12-21(18)27(32)33/h2-14H,1H3,(H,32,33)(H,34,35)
InChIKeyRLJNPEXDINMGBP-UHFFFAOYSA-N
XLogP4.99
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid (CID 25099292) is 4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid is COc1cc(-c2ccncc2C(=O)O)c2c(=O)c(-c3ccc(-c4ccncc4C(=O)O)cc3)coc2c1.
What is the InChIKey of 4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is RLJNPEXDINMGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O7/c1-36-17-10-20(19-7-9-30-13-22(19)28(34)35)25-24(11-17)37-14-23(26(25)31)16-4-2-15(3-5-16)18-6-8-29-12-21(18)27(32)33/h2-14H,1H3,(H,32,33)(H,34,35).
What are the key properties of 4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid?
4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 494.46 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3-carboxy-4-pyridinyl)-7-methoxy-4-oxochromen-3-yl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 25099292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).