ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate

C12H9ClO5 — CID 54734584

IUPACethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccc(Cl)cc2oc1=O
InChIInChI=1S/C12H9ClO5/c1-2-17-11(15)9-10(14)7-4-3-6(13)5-8(7)18-12(9)16/h3-5,14H,2H2,1H3
InChIKeyAGERCASYQWGTTB-UHFFFAOYSA-N
MW268.65 g/mol
LogP2.33
Rot. Bonds2

About ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate

ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate (PubChem CID 54734584) has the molecular formula C12H9ClO5 and a molecular weight of 268.65 g/mol. Its IUPAC name is ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
PubChem CID54734584
Molecular FormulaC12H9ClO5
Molecular Weight268.65 g/mol
Exact Mass268.01
IUPAC Nameethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccc(Cl)cc2oc1=O
InChIInChI=1S/C12H9ClO5/c1-2-17-11(15)9-10(14)7-4-3-6(13)5-8(7)18-12(9)16/h3-5,14H,2H2,1H3
InChIKeyAGERCASYQWGTTB-UHFFFAOYSA-N
XLogP2.33
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-3-iodo-1-benzofuran-2-carboxylate
CID 168780929
ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
CID 141118474
ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate
CID 174466554
ethyl 6-chloro-1-oxoisochromene-3-carboxylate
CID 165441479
ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate
CID 19105287
ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium
CID 139713408
6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one
CID 137316863
ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate
CID 23085530
ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 54725308
4,7-dihydroxy-2-oxochromene-3-carboxamide
CID 54698717
ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 69477265

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate (CID 54734584) is ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate is CCOC(=O)c1c(O)c2ccc(Cl)cc2oc1=O.
What is the InChIKey of ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate?
The InChIKey is AGERCASYQWGTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO5/c1-2-17-11(15)9-10(14)7-4-3-6(13)5-8(7)18-12(9)16/h3-5,14H,2H2,1H3.
What are the key properties of ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate?
ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate has a molecular weight of 268.65 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 54734584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).