[4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate

C24H18N2O8 — CID 140506848

IUPAC[4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
SMILESCCOC(=O)Nc1cc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2c(O)cc(O)cc2o1
InChIInChI=1S/C24H18N2O8/c1-2-32-24(31)26-17-10-15(33-23(30)13-4-3-7-25-12-13)5-6-16(17)20-11-19(29)22-18(28)8-14(27)9-21(22)34-20/h3-12,27-28H,2H2,1H3,(H,26,31)
InChIKeyWXCSEEFKEVYGHQ-UHFFFAOYSA-N
MW462.41 g/mol
LogP4.05
Rot. Bonds5

About [4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate

[4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate (PubChem CID 140506848) has the molecular formula C24H18N2O8 and a molecular weight of 462.41 g/mol. Its IUPAC name is [4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
PubChem CID140506848
Molecular FormulaC24H18N2O8
Molecular Weight462.41 g/mol
Exact Mass462.11
IUPAC Name[4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
SMILESCCOC(=O)Nc1cc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2c(O)cc(O)cc2o1
InChIInChI=1S/C24H18N2O8/c1-2-32-24(31)26-17-10-15(33-23(30)13-4-3-7-25-12-13)5-6-16(17)20-11-19(29)22-18(28)8-14(27)9-21(22)34-20/h3-12,27-28H,2H2,1H3,(H,26,31)
InChIKeyWXCSEEFKEVYGHQ-UHFFFAOYSA-N
XLogP4.05
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
CID 140506681
[4-(5,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
CID 140506816
[3-(ethoxycarbonylamino)-5-hydroxy-4-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
CID 140506693
[3-(ethoxycarbonylamino)-5-fluoro-4-(4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
CID 140506704
[4-(ethoxycarbonylamino)-5-(6-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate
CID 140506658
[4-(6,7-dihydroxy-4-oxo-1H-quinolin-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate
CID 140506652
[4-(ethoxycarbonylamino)-5-(8-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate
CID 140506720
ethyl N-[2-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl]carbamate
CID 123162805
ethyl N-[4-hydroxy-2-(4-oxopyrano[2,3-c]pyridin-2-yl)phenyl]carbamate
CID 123316636
[4-(5-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
CID 140506708
ethyl N-[3-hydroxy-2-(8-oxopyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate
CID 123271681
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate
CID 5464503

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate (CID 140506848) is [4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate is CCOC(=O)Nc1cc(OC(=O)c2cccnc2)ccc1-c1cc(=O)c2c(O)cc(O)cc2o1.
What is the InChIKey of [4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate?
The InChIKey is WXCSEEFKEVYGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O8/c1-2-32-24(31)26-17-10-15(33-23(30)13-4-3-7-25-12-13)5-6-16(17)20-11-19(29)22-18(28)8-14(27)9-21(22)34-20/h3-12,27-28H,2H2,1H3,(H,26,31).
What are the key properties of [4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate?
[4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate has a molecular weight of 462.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(ethoxycarbonylamino)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 140506848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).