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

C17H13ClO4 — CID 21163210

IUPAC6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
SMILESC=CC1(c2ccccc2)OC(C(=O)O)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H13ClO4/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/h2-10,16H,1H2,(H,19,20)
InChIKeyXLVVSNJASCDULQ-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.59
Rot. Bonds3

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

6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid (PubChem CID 21163210) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is 6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
PubChem CID21163210
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Name6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
SMILESC=CC1(c2ccccc2)OC(C(=O)O)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H13ClO4/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/h2-10,16H,1H2,(H,19,20)
InChIKeyXLVVSNJASCDULQ-UHFFFAOYSA-N
XLogP3.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
CID 20566394
6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
CID 12812430
6-chloro-4-phenyl-2,3-dihydrochromene-4-carboxylic acid
CID 135311490
5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
CID 141379278
(6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate
CID 130331915
methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
CID 3070553
3,6-dichloro-9-phenylxanthen-9-ol
CID 159187937
methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate
CID 3056195
6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid
CID 72545699
1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone
CID 4637481
5-chloro-2-methyl-2,3-dihydro-1-benzofuran-3-carbonyl chloride
CID 23453103
[5-chloro-2-(4-chlorophenyl)-2H-1,3-benzoxazol-3-yl]-phenylmethanone
CID 2806676

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The IUPAC name of 6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid (CID 21163210) is 6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The canonical SMILES for 6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid is C=CC1(c2ccccc2)OC(C(=O)O)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The InChIKey is XLVVSNJASCDULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4/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/h2-10,16H,1H2,(H,19,20).
What are the key properties of 6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid has a molecular weight of 316.74 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 21163210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).