(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C17H14ClFO5 — CID 9066853

IUPAC(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCc2c(F)cccc2Cl)cc2c1OCCO2
InChIInChI=1S/C17H14ClFO5/c1-21-14-7-10(8-15-16(14)23-6-5-22-15)17(20)24-9-11-12(18)3-2-4-13(11)19/h2-4,7-8H,5-6,9H2,1H3
InChIKeyVXMQMBQUBFBAMB-UHFFFAOYSA-N
MW352.75 g/mol
LogP3.62
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 9066853) has the molecular formula C17H14ClFO5 and a molecular weight of 352.75 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID9066853
Molecular FormulaC17H14ClFO5
Molecular Weight352.75 g/mol
Exact Mass352.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCc2c(F)cccc2Cl)cc2c1OCCO2
InChIInChI=1S/C17H14ClFO5/c1-21-14-7-10(8-15-16(14)23-6-5-22-15)17(20)24-9-11-12(18)3-2-4-13(11)19/h2-4,7-8H,5-6,9H2,1H3
InChIKeyVXMQMBQUBFBAMB-UHFFFAOYSA-N
XLogP3.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067029
(2-bromophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067189
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066844
2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 33419624
(2-chloro-6-fluorophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359071
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782282
(2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973521
1,3-benzoxazol-2-ylmethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067249
(2,6-dichlorophenyl)methyl 3,4-dimethoxybenzoate
CID 925956
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782296
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8972210
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645851

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 9066853) is (2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)OCc2c(F)cccc2Cl)cc2c1OCCO2.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is VXMQMBQUBFBAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO5/c1-21-14-7-10(8-15-16(14)23-6-5-22-15)17(20)24-9-11-12(18)3-2-4-13(11)19/h2-4,7-8H,5-6,9H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 352.75 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 9066853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).