(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate

C23H17ClO5 — CID 7203869

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17ClO5/c24-20-10-18-12-27-14-29-22(18)19(11-20)13-28-23(26)17-8-6-16(7-9-17)21(25)15-4-2-1-3-5-15/h1-11H,12-14H2
InChIKeyZEILCTQANDKSQP-UHFFFAOYSA-N
MW408.84 g/mol
LogP4.79
Rot. Bonds5

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate (PubChem CID 7203869) has the molecular formula C23H17ClO5 and a molecular weight of 408.84 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
PubChem CID7203869
Molecular FormulaC23H17ClO5
Molecular Weight408.84 g/mol
Exact Mass408.08
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17ClO5/c24-20-10-18-12-27-14-29-22(18)19(11-20)13-28-23(26)17-8-6-16(7-9-17)21(25)15-4-2-1-3-5-15/h1-11H,12-14H2
InChIKeyZEILCTQANDKSQP-UHFFFAOYSA-N
XLogP4.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985876
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
CID 7647963
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646953
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811507
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
CID 42970741
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate (CID 7203869) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate is O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate?
The InChIKey is ZEILCTQANDKSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO5/c24-20-10-18-12-27-14-29-22(18)19(11-20)13-28-23(26)17-8-6-16(7-9-17)21(25)15-4-2-1-3-5-15/h1-11H,12-14H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate has a molecular weight of 408.84 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate is sourced from PubChem (CID 7203869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).