(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate

C19H19ClO5 — CID 7627354

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C19H19ClO5/c1-12(2)25-15-5-3-14(4-6-15)19(21)24-11-13-9-16(20)18-17(10-13)22-7-8-23-18/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyVLGOVKKJQOTTQB-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.26
Rot. Bonds5

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate (PubChem CID 7627354) has the molecular formula C19H19ClO5 and a molecular weight of 362.81 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
PubChem CID7627354
Molecular FormulaC19H19ClO5
Molecular Weight362.81 g/mol
Exact Mass362.09
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C19H19ClO5/c1-12(2)25-15-5-3-14(4-6-15)19(21)24-11-13-9-16(20)18-17(10-13)22-7-8-23-18/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyVLGOVKKJQOTTQB-UHFFFAOYSA-N
XLogP4.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7630683
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630406
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate
CID 55383531
benzyl 4-propan-2-yloxybenzoate
CID 70079883
3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 18193298
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-acetamido-3-methylbutanoate
CID 42929012
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 18098842
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-2-carboxylate
CID 7630693

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate (CID 7627354) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate?
The InChIKey is VLGOVKKJQOTTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO5/c1-12(2)25-15-5-3-14(4-6-15)19(21)24-11-13-9-16(20)18-17(10-13)22-7-8-23-18/h3-6,9-10,12H,7-8,11H2,1-2H3.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate has a molecular weight of 362.81 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate is sourced from PubChem (CID 7627354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).