(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C21H22ClNO6 — CID 8646953

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1
InChIInChI=1S/C21H22ClNO6/c1-21(2,3)29-20(25)23-17-6-4-13(5-7-17)19(24)27-11-15-9-16(22)8-14-10-26-12-28-18(14)15/h4-9H,10-12H2,1-3H3,(H,23,25)
InChIKeyVAYBGVOLHRBXNZ-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.91
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8646953) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8646953
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1
InChIInChI=1S/C21H22ClNO6/c1-21(2,3)29-20(25)23-17-6-4-13(5-7-17)19(24)27-11-15-9-16(22)8-14-10-26-12-28-18(14)15/h4-9H,10-12H2,1-3H3,(H,23,25)
InChIKeyVAYBGVOLHRBXNZ-UHFFFAOYSA-N
XLogP4.91
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(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 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
CID 7786367
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967594
(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646970
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate
CID 8918336
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide
CID 112768996

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8646953) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is VAYBGVOLHRBXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-21(2,3)29-20(25)23-17-6-4-13(5-7-17)19(24)27-11-15-9-16(22)8-14-10-26-12-28-18(14)15/h4-9H,10-12H2,1-3H3,(H,23,25).
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 419.86 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8646953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).