[4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate

C27H17NO5 — CID 2245682

IUPAC[4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)c1cccnc1
InChIInChI=1S/C27H17NO5/c29-26-23-13-12-22(33-27(30)20-7-4-14-28-16-20)15-24(23)31-17-25(26)32-21-10-8-19(9-11-21)18-5-2-1-3-6-18/h1-17H
InChIKeyGKSHNGSGSCYBOS-UHFFFAOYSA-N
MW435.44 g/mol
LogP5.87
Rot. Bonds5

About [4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate

[4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate (PubChem CID 2245682) has the molecular formula C27H17NO5 and a molecular weight of 435.44 g/mol. Its IUPAC name is [4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate
PubChem CID2245682
Molecular FormulaC27H17NO5
Molecular Weight435.44 g/mol
Exact Mass435.11
IUPAC Name[4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)c1cccnc1
InChIInChI=1S/C27H17NO5/c29-26-23-13-12-22(33-27(30)20-7-4-14-28-16-20)15-24(23)31-17-25(26)32-21-10-8-19(9-11-21)18-5-2-1-3-6-18/h1-17H
InChIKeyGKSHNGSGSCYBOS-UHFFFAOYSA-N
XLogP5.87
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate
CID 1185774
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
2-(4-oxo-3-phenoxychromen-7-yl)oxy-2-phenylacetic acid
CID 20994413
[6-(4-oxochromen-3-yl)-3-pyridinyl] pyridine-3-carboxylate
CID 140506828
propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
CID 4106290
7-phenoxy-3-(pyridine-4-carbonyl)chromen-4-one
CID 139885740
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate
CID 23996254

Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate?
The IUPAC name of [4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate (CID 2245682) is [4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate.
What is the SMILES notation for [4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate?
The canonical SMILES for [4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate is O=C(Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)c1cccnc1.
What is the InChIKey of [4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate?
The InChIKey is GKSHNGSGSCYBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO5/c29-26-23-13-12-22(33-27(30)20-7-4-14-28-16-20)15-24(23)31-17-25(26)32-21-10-8-19(9-11-21)18-5-2-1-3-6-18/h1-17H.
What are the key properties of [4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate?
[4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate is sourced from PubChem (CID 2245682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).