(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C21H21ClO6 — CID 18270047

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C21H21ClO6/c1-24-16-5-6-18(25-2)15(12-16)4-7-20(23)28-13-14-10-17(22)21-19(11-14)26-8-3-9-27-21/h4-7,10-12H,3,8-9,13H2,1-2H3/b7-4+
InChIKeyZJVAWWKVXHWVPO-QPJJXVBHSA-N
MW404.85 g/mol
LogP4.28
Rot. Bonds6

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 18270047) has the molecular formula C21H21ClO6 and a molecular weight of 404.85 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID18270047
Molecular FormulaC21H21ClO6
Molecular Weight404.85 g/mol
Exact Mass404.10
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C21H21ClO6/c1-24-16-5-6-18(25-2)15(12-16)4-7-20(23)28-13-14-10-17(22)21-19(11-14)26-8-3-9-27-21/h4-7,10-12H,3,8-9,13H2,1-2H3/b7-4+
InChIKeyZJVAWWKVXHWVPO-QPJJXVBHSA-N
XLogP4.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16579003
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7630611
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8643140
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 27713540
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16619941
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7630683
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 24657534
(2-methoxy-5-methylphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7604112
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18270597
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110882

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 18270047) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)c1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is ZJVAWWKVXHWVPO-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H21ClO6/c1-24-16-5-6-18(25-2)15(12-16)4-7-20(23)28-13-14-10-17(22)21-19(11-14)26-8-3-9-27-21/h4-7,10-12H,3,8-9,13H2,1-2H3/b7-4+.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 404.85 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 18270047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).