6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid

C14H15ClO3 — CID 142947312

IUPAC6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)CO2
InChIInChI=1S/C14H15ClO3/c1-8(2)3-9-6-13-10(5-12(9)15)4-11(7-18-13)14(16)17/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyXWLFIFWVJHOLOV-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.40
Rot. Bonds3

About 6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid

6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid (PubChem CID 142947312) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is 6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid
PubChem CID142947312
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)CO2
InChIInChI=1S/C14H15ClO3/c1-8(2)3-9-6-13-10(5-12(9)15)4-11(7-18-13)14(16)17/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyXWLFIFWVJHOLOV-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid (CID 142947312) is 6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid is CC(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)CO2.
What is the InChIKey of 6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid?
The InChIKey is XWLFIFWVJHOLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-8(2)3-9-6-13-10(5-12(9)15)4-11(7-18-13)14(16)17/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid has a molecular weight of 266.72 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142947312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).