(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate

C17H14ClFO4 — CID 33194058

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)OCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H14ClFO4/c18-14-7-12(8-15-17(14)22-6-5-21-15)10-23-16(20)9-11-1-3-13(19)4-2-11/h1-4,7-8H,5-6,9-10H2
InChIKeyKFYYYBJUNYILKF-UHFFFAOYSA-N
MW336.75 g/mol
LogP3.54
Rot. Bonds4

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

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate (PubChem CID 33194058) has the molecular formula C17H14ClFO4 and a molecular weight of 336.75 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
PubChem CID33194058
Molecular FormulaC17H14ClFO4
Molecular Weight336.75 g/mol
Exact Mass336.06
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)OCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H14ClFO4/c18-14-7-12(8-15-17(14)22-6-5-21-15)10-23-16(20)9-11-1-3-13(19)4-2-11/h1-4,7-8H,5-6,9-10H2
InChIKeyKFYYYBJUNYILKF-UHFFFAOYSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 18276287
(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55634262
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
CID 18267753
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-3-carboxylate
CID 7644968
(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 5-methylthiophene-2-carboxylate
CID 24633828
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 8942430
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55583550
cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
CID 27610607

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate (CID 33194058) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate is O=C(Cc1ccc(F)cc1)OCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate?
The InChIKey is KFYYYBJUNYILKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO4/c18-14-7-12(8-15-17(14)22-6-5-21-15)10-23-16(20)9-11-1-3-13(19)4-2-11/h1-4,7-8H,5-6,9-10H2.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate has a molecular weight of 336.75 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 33194058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).