ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate

C23H16Cl2N2O4 — CID 2764657

IUPACethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3ccccc3oc2nc1C=CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H16Cl2N2O4/c1-2-30-23(29)17-12-18-21(28)16-5-3-4-6-20(16)31-22(18)27-19(17)7-8-26-15-10-13(24)9-14(25)11-15/h3-12,26H,2H2,1H3
InChIKeyQFVZUTBFELAZRM-UHFFFAOYSA-N
MW455.30 g/mol
LogP5.91
Rot. Bonds5

About ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate

ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate (PubChem CID 2764657) has the molecular formula C23H16Cl2N2O4 and a molecular weight of 455.30 g/mol. Its IUPAC name is ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate
PubChem CID2764657
Molecular FormulaC23H16Cl2N2O4
Molecular Weight455.30 g/mol
Exact Mass454.05
IUPAC Nameethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3ccccc3oc2nc1C=CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H16Cl2N2O4/c1-2-30-23(29)17-12-18-21(28)16-5-3-4-6-20(16)31-22(18)27-19(17)7-8-26-15-10-13(24)9-14(25)11-15/h3-12,26H,2H2,1H3
InChIKeyQFVZUTBFELAZRM-UHFFFAOYSA-N
XLogP5.91
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-ethoxy-1-oxopropan-2-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 161065299
methyl 2-(methoxymethyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 1475272
ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate
CID 2754639
ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 12540577
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate
CID 164686101
N-tert-butyl-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxamide
CID 1475298
ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate
CID 57023421
methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 3797554
ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 130276879
2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid
CID 70514893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate (CID 2764657) is ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1cc2c(=O)c3ccccc3oc2nc1C=CNc1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The InChIKey is QFVZUTBFELAZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4/c1-2-30-23(29)17-12-18-21(28)16-5-3-4-6-20(16)31-22(18)27-19(17)7-8-26-15-10-13(24)9-14(25)11-15/h3-12,26H,2H2,1H3.
What are the key properties of ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate has a molecular weight of 455.30 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,5-dichloroanilino)ethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 2764657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).