7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid

C14H15ClO3 — CID 167060458

IUPAC7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)CO2
InChIInChI=1S/C14H15ClO3/c1-14(2,3)10-6-12-8(5-11(10)15)4-9(7-18-12)13(16)17/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyMZHZQXZYAYMHOX-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.50
Rot. Bonds1

About 7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid

7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid (PubChem CID 167060458) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is 7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid
PubChem CID167060458
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)CO2
InChIInChI=1S/C14H15ClO3/c1-14(2,3)10-6-12-8(5-11(10)15)4-9(7-18-12)13(16)17/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyMZHZQXZYAYMHOX-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid (CID 167060458) is 7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)CO2.
What is the InChIKey of 7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid?
The InChIKey is MZHZQXZYAYMHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-14(2,3)10-6-12-8(5-11(10)15)4-9(7-18-12)13(16)17/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid?
7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid has a molecular weight of 266.72 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 167060458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).