6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid

C21H26ClFO4 — CID 72545699

IUPAC6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid
SMILESO=C(O)C1Oc2cc(F)c(Cl)cc2C(C2CCCCC2)(C2CCCCC2)O1
InChIInChI=1S/C21H26ClFO4/c22-16-11-15-18(12-17(16)23)26-20(19(24)25)27-21(15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h11-14,20H,1-10H2,(H,24,25)
InChIKeyNQYVUFAEKZROKZ-UHFFFAOYSA-N
MW396.89 g/mol
LogP5.65
Rot. Bonds3

About 6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid

6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid (PubChem CID 72545699) has the molecular formula C21H26ClFO4 and a molecular weight of 396.89 g/mol. Its IUPAC name is 6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid
PubChem CID72545699
Molecular FormulaC21H26ClFO4
Molecular Weight396.89 g/mol
Exact Mass396.15
IUPAC Name6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid
SMILESO=C(O)C1Oc2cc(F)c(Cl)cc2C(C2CCCCC2)(C2CCCCC2)O1
InChIInChI=1S/C21H26ClFO4/c22-16-11-15-18(12-17(16)23)26-20(19(24)25)27-21(15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h11-14,20H,1-10H2,(H,24,25)
InChIKeyNQYVUFAEKZROKZ-UHFFFAOYSA-N
XLogP5.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.89
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid
CID 72545441
(6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate
CID 130331915
(4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone
CID 141379295
6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine
CID 141379280
1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid
CID 117439170
[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride
CID 119466333
2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004288
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 82720880
5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 165462905
2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097818
1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one
CID 82772459
2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82872618

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid?
The IUPAC name of 6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid (CID 72545699) is 6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid?
The canonical SMILES for 6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid is O=C(O)C1Oc2cc(F)c(Cl)cc2C(C2CCCCC2)(C2CCCCC2)O1.
What is the InChIKey of 6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid?
The InChIKey is NQYVUFAEKZROKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFO4/c22-16-11-15-18(12-17(16)23)26-20(19(24)25)27-21(15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h11-14,20H,1-10H2,(H,24,25).
What are the key properties of 6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid?
6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid has a molecular weight of 396.89 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 72545699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).