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

C20H16ClNO5 — CID 16603256

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H16ClNO5/c1-12-14-4-2-3-5-15(14)20(24)22(12)10-18(23)27-11-13-8-16(21)19-17(9-13)25-6-7-26-19/h2-5,8-9H,1,6-7,10-11H2
InChIKeyFVJQAHGKZIMEQR-UHFFFAOYSA-N
MW385.80 g/mol
LogP3.28
Rot. Bonds4

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

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (PubChem CID 16603256) has the molecular formula C20H16ClNO5 and a molecular weight of 385.80 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
PubChem CID16603256
Molecular FormulaC20H16ClNO5
Molecular Weight385.80 g/mol
Exact Mass385.07
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H16ClNO5/c1-12-14-4-2-3-5-15(14)20(24)22(12)10-18(23)27-11-13-8-16(21)19-17(9-13)25-6-7-26-19/h2-5,8-9H,1,6-7,10-11H2
InChIKeyFVJQAHGKZIMEQR-UHFFFAOYSA-N
XLogP3.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
(4-phenylphenyl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603246
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557490
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42922808
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
CID 33194058
(3-methyl-1,2-oxazol-5-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603276
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
2-(1,3-dioxoisoindol-2-yl)ethyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8654630
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55634262
2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9368148
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 8942430

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (CID 16603256) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is C=C1c2ccccc2C(=O)N1CC(=O)OCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The InChIKey is FVJQAHGKZIMEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5/c1-12-14-4-2-3-5-15(14)20(24)22(12)10-18(23)27-11-13-8-16(21)19-17(9-13)25-6-7-26-19/h2-5,8-9H,1,6-7,10-11H2.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate has a molecular weight of 385.80 g/mol, XLogP of 3.28, 4 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 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is sourced from PubChem (CID 16603256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).