ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate

C14H13ClO4 — CID 54082689

IUPACethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(C)c(Cl)c(C)cc2o1
InChIInChI=1S/C14H13ClO4/c1-4-18-14(17)11-6-9(16)12-8(3)13(15)7(2)5-10(12)19-11/h5-6H,4H2,1-3H3
InChIKeyMOFMVNRJIZPDSB-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.24
Rot. Bonds2

About ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate

ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate (PubChem CID 54082689) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate
PubChem CID54082689
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Nameethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(C)c(Cl)c(C)cc2o1
InChIInChI=1S/C14H13ClO4/c1-4-18-14(17)11-6-9(16)12-8(3)13(15)7(2)5-10(12)19-11/h5-6H,4H2,1-3H3
InChIKeyMOFMVNRJIZPDSB-UHFFFAOYSA-N
XLogP3.24
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-methoxy-5-methyl-4-oxochromene-2-carboxylate
CID 25259939
10-chloro-3-ethoxycarbonyl-9-methyl-1-oxopyrano[3,2-f]quinoline-8-carboxylic acid
CID 54132469
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-(dimethylamino)-5-methoxy-4-oxochromene-2-carboxylate
CID 66600528
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one
CID 65428022
ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate
CID 6931801
ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate
CID 12724133
ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate
CID 22142188
ethyl 7-iodo-4-oxochromene-2-carboxylate
CID 119089265
ethyl 6-amino-7-hydroxy-4-oxochromene-2-carboxylate
CID 5377214
ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one
CID 160975514

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate (CID 54082689) is ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2c(C)c(Cl)c(C)cc2o1.
What is the InChIKey of ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate?
The InChIKey is MOFMVNRJIZPDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-4-18-14(17)11-6-9(16)12-8(3)13(15)7(2)5-10(12)19-11/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate?
ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5,7-dimethyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 54082689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).