ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate

C18H13ClN2O4 — CID 132538049

IUPACethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(/N=N/c3ccc(Cl)cc3)ccc2oc1=O
InChIInChI=1S/C18H13ClN2O4/c1-2-24-17(22)15-10-11-9-14(7-8-16(11)25-18(15)23)21-20-13-5-3-12(19)4-6-13/h3-10H,2H2,1H3/b21-20+
InChIKeyJENBKTXSINOQDL-QZQOTICOSA-N
MW356.77 g/mol
LogP5.04
Rot. Bonds4

About ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate

ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate (PubChem CID 132538049) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate
PubChem CID132538049
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Nameethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(/N=N/c3ccc(Cl)cc3)ccc2oc1=O
InChIInChI=1S/C18H13ClN2O4/c1-2-24-17(22)15-10-11-9-14(7-8-16(11)25-18(15)23)21-20-13-5-3-12(19)4-6-13/h3-10H,2H2,1H3/b21-20+
InChIKeyJENBKTXSINOQDL-QZQOTICOSA-N
XLogP5.04
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.77
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
CID 10335058
ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate
CID 46229575
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 46838320
2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
CID 170530300
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
CID 19132487
ethyl 7-(ethylamino)-6-methyl-2-oxochromene-3-carboxylate
CID 12792494
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate (CID 132538049) is ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2cc(/N=N/c3ccc(Cl)cc3)ccc2oc1=O.
What is the InChIKey of ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate?
The InChIKey is JENBKTXSINOQDL-QZQOTICOSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c1-2-24-17(22)15-10-11-9-14(7-8-16(11)25-18(15)23)21-20-13-5-3-12(19)4-6-13/h3-10H,2H2,1H3/b21-20+.
What are the key properties of ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate?
ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate has a molecular weight of 356.77 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate is sourced from PubChem (CID 132538049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).