5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid

C12H10Cl2O4 — CID 142947318

IUPAC5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid
SMILESCCOc1c(Cl)cc2c(c1Cl)C=C(C(=O)O)CO2
InChIInChI=1S/C12H10Cl2O4/c1-2-17-11-8(13)4-9-7(10(11)14)3-6(5-18-9)12(15)16/h3-4H,2,5H2,1H3,(H,15,16)
InChIKeyJJYXROIQJHBGMQ-UHFFFAOYSA-N
MW289.11 g/mol
LogP3.25
Rot. Bonds3

About 5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid

5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid (PubChem CID 142947318) has the molecular formula C12H10Cl2O4 and a molecular weight of 289.11 g/mol. Its IUPAC name is 5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid
PubChem CID142947318
Molecular FormulaC12H10Cl2O4
Molecular Weight289.11 g/mol
Exact Mass288.00
IUPAC Name5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid
SMILESCCOc1c(Cl)cc2c(c1Cl)C=C(C(=O)O)CO2
InChIInChI=1S/C12H10Cl2O4/c1-2-17-11-8(13)4-9-7(10(11)14)3-6(5-18-9)12(15)16/h3-4H,2,5H2,1H3,(H,15,16)
InChIKeyJJYXROIQJHBGMQ-UHFFFAOYSA-N
XLogP3.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid?
The IUPAC name of 5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid (CID 142947318) is 5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid?
The canonical SMILES for 5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid is CCOc1c(Cl)cc2c(c1Cl)C=C(C(=O)O)CO2.
What is the InChIKey of 5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid?
The InChIKey is JJYXROIQJHBGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O4/c1-2-17-11-8(13)4-9-7(10(11)14)3-6(5-18-9)12(15)16/h3-4H,2,5H2,1H3,(H,15,16).
What are the key properties of 5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid?
5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid has a molecular weight of 289.11 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142947318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).