(7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate

C21H13NO5 — CID 146347181

IUPAC(7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate
SMILESO=C(Oc1c(O)ccc2c(=O)cc(-c3ccccc3)oc12)c1ccncc1
InChIInChI=1S/C21H13NO5/c23-16-7-6-15-17(24)12-18(13-4-2-1-3-5-13)26-19(15)20(16)27-21(25)14-8-10-22-11-9-14/h1-12,23H
InChIKeyPIEFDKBWJBMZGV-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.78
Rot. Bonds3

About (7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate

(7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate (PubChem CID 146347181) has the molecular formula C21H13NO5 and a molecular weight of 359.34 g/mol. Its IUPAC name is (7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate.

Molecular Properties

Compound Name(7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate
PubChem CID146347181
Molecular FormulaC21H13NO5
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name(7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate
SMILESO=C(Oc1c(O)ccc2c(=O)cc(-c3ccccc3)oc12)c1ccncc1
InChIInChI=1S/C21H13NO5/c23-16-7-6-15-17(24)12-18(13-4-2-1-3-5-13)26-19(15)20(16)27-21(25)14-8-10-22-11-9-14/h1-12,23H
InChIKeyPIEFDKBWJBMZGV-UHFFFAOYSA-N
XLogP3.78
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-4-oxo-2-phenylchromen-8-yl) N-methylcarbamate
CID 146347086
7,8-dihydroxy-2-phenylchromen-4-one
CID 1880
(8-methyl-4-oxo-2-phenylchromen-7-yl) benzoate
CID 71602857
bis(dihydroxy(oxo)phosphanium);7,8-dihydroxy-2-phenylchromen-4-one
CID 175725603
methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate
CID 158800557
methane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate
CID 158962811
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) benzoate
CID 11068297
(7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate
CID 74763707
7-hydroxy-8-methoxy-2-(1-methylpyrazol-4-yl)chromen-4-one
CID 178046062
[4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
CID 140506613
7-hydroxy-2-phenylchromen-4-one
CID 5281894
8-(hydroxymethyl)-2-phenylchromen-4-one
CID 141073629

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate?
The IUPAC name of (7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate (CID 146347181) is (7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate.
What is the SMILES notation for (7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate?
The canonical SMILES for (7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate is O=C(Oc1c(O)ccc2c(=O)cc(-c3ccccc3)oc12)c1ccncc1.
What is the InChIKey of (7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate?
The InChIKey is PIEFDKBWJBMZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5/c23-16-7-6-15-17(24)12-18(13-4-2-1-3-5-13)26-19(15)20(16)27-21(25)14-8-10-22-11-9-14/h1-12,23H.
What are the key properties of (7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate?
(7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate has a molecular weight of 359.34 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate is sourced from PubChem (CID 146347181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).