(2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate

C18H12ClNO6 — CID 2782265

IUPAC(2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(OC(=O)c3cccnc3Cl)cc2o1
InChIInChI=1S/C18H12ClNO6/c1-2-24-18(23)15-9-13(21)11-6-5-10(8-14(11)26-15)25-17(22)12-4-3-7-20-16(12)19/h3-9H,2H2,1H3
InChIKeyKMXKLKGSIAQUJB-UHFFFAOYSA-N
MW373.75 g/mol
LogP3.24
Rot. Bonds4

About (2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate

(2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate (PubChem CID 2782265) has the molecular formula C18H12ClNO6 and a molecular weight of 373.75 g/mol. Its IUPAC name is (2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate
PubChem CID2782265
Molecular FormulaC18H12ClNO6
Molecular Weight373.75 g/mol
Exact Mass373.04
IUPAC Name(2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(OC(=O)c3cccnc3Cl)cc2o1
InChIInChI=1S/C18H12ClNO6/c1-2-24-18(23)15-9-13(21)11-6-5-10(8-14(11)26-15)25-17(22)12-4-3-7-20-16(12)19/h3-9H,2H2,1H3
InChIKeyKMXKLKGSIAQUJB-UHFFFAOYSA-N
XLogP3.24
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
ethyl 7-iodo-4-oxochromene-2-carboxylate
CID 119089265
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 54479874
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one
CID 160975514
butyl 2-chloropyridine-3-carboxylate
CID 11310412
methyl 7-methoxy-4-oxochromene-2-carboxylate
CID 739444
(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
CID 2730629
ethyl 5-[(2-chloro-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 163380731
ethyl 6-amino-7-hydroxy-4-oxochromene-2-carboxylate
CID 5377214

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate?
The IUPAC name of (2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate (CID 2782265) is (2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate?
The canonical SMILES for (2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate is CCOC(=O)c1cc(=O)c2ccc(OC(=O)c3cccnc3Cl)cc2o1.
What is the InChIKey of (2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate?
The InChIKey is KMXKLKGSIAQUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO6/c1-2-24-18(23)15-9-13(21)11-6-5-10(8-14(11)26-15)25-17(22)12-4-3-7-20-16(12)19/h3-9H,2H2,1H3.
What are the key properties of (2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate?
(2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate has a molecular weight of 373.75 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2782265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).