(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C20H19ClO6 — CID 18276139

About (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 18276139) has the molecular formula C20H19ClO6 and a molecular weight of 390.82 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

• Compound Name: (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
• PubChem CID: 18276139
• Molecular Formula: C20H19ClO6
• Molecular Weight: 390.82 g/mol
• Exact Mass: 390.09
• IUPAC Name: (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
• SMILES: C/C=C/c1ccc(OCC(=O)OCc2cc(Cl)c3c(c2)OCO3)c(OC)c1
• InChI: InChI=1S/C20H19ClO6/c1-3-4-13-5-6-16(17(8-13)23-2)24-11-19(22)25-10-14-7-15(21)20-18(9-14)26-12-27-20/h3-9H,10-12H2,1-2H3/b4-3+
• InChIKey: FGVSMUDJTFEMLM-ONEGZZNKSA-N
• XLogP: 4.23
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.82
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?

The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 18276139) is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?

The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)OCc2cc(Cl)c3c(c2)OCO3)c(OC)c1.

What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?

The InChIKey is FGVSMUDJTFEMLM-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H19ClO6/c1-3-4-13-5-6-16(17(8-13)23-2)24-11-19(22)25-10-14-7-15(21)20-18(9-14)26-12-27-20/h3-9H,10-12H2,1-2H3/b4-3+.

What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?

(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 390.82 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 18276139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).