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

C20H19ClO5 — CID 16579003

IUPAC(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H19ClO5/c1-23-16-6-3-14(4-7-16)13-26-19(22)8-5-15-11-17(21)20-18(12-15)24-9-2-10-25-20/h3-8,11-12H,2,9-10,13H2,1H3/b8-5+
InChIKeyPZYYFEQCCJWQDA-VMPITWQZSA-N
MW374.82 g/mol
LogP4.27
Rot. Bonds5

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

(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (PubChem CID 16579003) has the molecular formula C20H19ClO5 and a molecular weight of 374.82 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
PubChem CID16579003
Molecular FormulaC20H19ClO5
Molecular Weight374.82 g/mol
Exact Mass374.09
IUPAC Name(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H19ClO5/c1-23-16-6-3-14(4-7-16)13-26-19(22)8-5-15-11-17(21)20-18(12-15)24-9-2-10-25-20/h3-8,11-12H,2,9-10,13H2,1H3/b8-5+
InChIKeyPZYYFEQCCJWQDA-VMPITWQZSA-N
XLogP4.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 18270047
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7630611
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16589390
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 27777186
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 27713540
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8643140
methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 8661183
N-[2-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 75532223
N-[2-[[(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 97357503
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The IUPAC name of (4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (CID 16579003) is (4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is COc1ccc(COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The InChIKey is PZYYFEQCCJWQDA-VMPITWQZSA-N. The full InChI is InChI=1S/C20H19ClO5/c1-23-16-6-3-14(4-7-16)13-26-19(22)8-5-15-11-17(21)20-18(12-15)24-9-2-10-25-20/h3-8,11-12H,2,9-10,13H2,1H3/b8-5+.
What are the key properties of (4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate has a molecular weight of 374.82 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is sourced from PubChem (CID 16579003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).