2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

C20H19ClO5 — CID 7723978

IUPAC2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCCO2)OCCOc1ccccc1Cl
InChIInChI=1S/C20H19ClO5/c21-16-4-1-2-5-17(16)25-12-13-26-20(22)9-7-15-6-8-18-19(14-15)24-11-3-10-23-18/h1-2,4-9,14H,3,10-13H2/b9-7+
InChIKeyXMXKJZOWNWZTBR-VQHVLOKHSA-N
MW374.82 g/mol
LogP4.14
Rot. Bonds6

About 2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (PubChem CID 7723978) has the molecular formula C20H19ClO5 and a molecular weight of 374.82 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
PubChem CID7723978
Molecular FormulaC20H19ClO5
Molecular Weight374.82 g/mol
Exact Mass374.09
IUPAC Name2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCCO2)OCCOc1ccccc1Cl
InChIInChI=1S/C20H19ClO5/c21-16-4-1-2-5-17(16)25-12-13-26-20(22)9-7-15-6-8-18-19(14-15)24-11-3-10-23-18/h1-2,4-9,14H,3,10-13H2/b9-7+
InChIKeyXMXKJZOWNWZTBR-VQHVLOKHSA-N
XLogP4.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenoxy)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6271589
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725168
(3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724776
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723997
1-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-2-one
CID 77040296
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485374
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724325
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724877
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623889
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724963
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724299
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723854

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (CID 7723978) is 2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)OCCCO2)OCCOc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The InChIKey is XMXKJZOWNWZTBR-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H19ClO5/c21-16-4-1-2-5-17(16)25-12-13-26-20(22)9-7-15-6-8-18-19(14-15)24-11-3-10-23-18/h1-2,4-9,14H,3,10-13H2/b9-7+.
What are the key properties of 2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate has a molecular weight of 374.82 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is sourced from PubChem (CID 7723978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).