6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid

C17H15ClO4 — CID 20566394

IUPAC6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
SMILESCCC1(c2ccccc2)OC(C(=O)O)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H15ClO4/c1-2-17(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)21-16(22-17)15(19)20/h3-10,16H,2H2,1H3,(H,19,20)
InChIKeyABQYBWJBLCCRII-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.81
Rot. Bonds3

About 6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid

6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid (PubChem CID 20566394) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is 6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
PubChem CID20566394
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
SMILESCCC1(c2ccccc2)OC(C(=O)O)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H15ClO4/c1-2-17(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)21-16(22-17)15(19)20/h3-10,16H,2H2,1H3,(H,19,20)
InChIKeyABQYBWJBLCCRII-UHFFFAOYSA-N
XLogP3.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
CID 21163210
6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
CID 12812430
6-chloro-2-(2-methylprop-2-enyl)-2-phenyl-4H-1,4-benzoxazin-3-one
CID 177408827
methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate
CID 3056195
6-chloro-4-phenyl-2,3-dihydrochromene-4-carboxylic acid
CID 135311490
ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
CID 70575337
methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
CID 3070553
diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate
CID 102344616
5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
CID 141379278
5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one
CID 14303511
1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone
CID 4637481
1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone
CID 102466798

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The IUPAC name of 6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid (CID 20566394) is 6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The canonical SMILES for 6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid is CCC1(c2ccccc2)OC(C(=O)O)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The InChIKey is ABQYBWJBLCCRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-2-17(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)21-16(22-17)15(19)20/h3-10,16H,2H2,1H3,(H,19,20).
What are the key properties of 6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid has a molecular weight of 318.76 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 20566394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).