(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate

C19H17ClO4 — CID 9010418

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H17ClO4/c20-17-7-15-9-22-11-24-18(15)16(8-17)10-23-19(21)14-5-4-12-2-1-3-13(12)6-14/h4-8H,1-3,9-11H2
InChIKeyJRAJVHQFQVRNLE-UHFFFAOYSA-N
MW344.79 g/mol
LogP4.05
Rot. Bonds3

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 9010418) has the molecular formula C19H17ClO4 and a molecular weight of 344.79 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
PubChem CID9010418
Molecular FormulaC19H17ClO4
Molecular Weight344.79 g/mol
Exact Mass344.08
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H17ClO4/c20-17-7-15-9-22-11-24-18(15)16(8-17)10-23-19(21)14-5-4-12-2-1-3-13(12)6-14/h4-8H,1-3,9-11H2
InChIKeyJRAJVHQFQVRNLE-UHFFFAOYSA-N
XLogP4.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4780740
(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-ethoxy-3-methoxybenzoate
CID 7811507
(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 4-(propan-2-yloxymethyl)benzoate
CID 8985876
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 94882179
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646953

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate (CID 9010418) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate is O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc2c(c1)CCC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is JRAJVHQFQVRNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4/c20-17-7-15-9-22-11-24-18(15)16(8-17)10-23-19(21)14-5-4-12-2-1-3-13(12)6-14/h4-8H,1-3,9-11H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 344.79 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 9010418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).