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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Related Compounds

6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid
CID 142947312
7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine
CID 143004415
5,7-dichloro-6-ethoxy-2H-chromene-3-carboxylic acid
CID 142947318
6-chloro-2H-chromene-3-carbonyl chloride
CID 2735716
(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbaldehyde
CID 141318740
ethyl 7-chloro-2H-chromene-3-carboxylate
CID 22934791
methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 58775946
6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid
CID 168897777
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid
CID 105424271
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
7-(3,5,6-trimethylcyclohexa-1,5-dien-1-yl)oxy-2H-chromene-3-carboxylic acid
CID 142947242
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709

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).