[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

C22H22O7 — CID 7723997

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C22H22O7/c1-25-18-8-6-16(13-20(18)26-2)17(23)14-29-22(24)9-5-15-4-7-19-21(12-15)28-11-3-10-27-19/h4-9,12-13H,3,10-11,14H2,1-2H3/b9-5+
InChIKeyLUCIRAUWWOPGBU-WEVVVXLNSA-N
MW398.41 g/mol
LogP3.30
Rot. Bonds7

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (PubChem CID 7723997) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
PubChem CID7723997
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C22H22O7/c1-25-18-8-6-16(13-20(18)26-2)17(23)14-29-22(24)9-5-15-4-7-19-21(12-15)28-11-3-10-27-19/h4-9,12-13H,3,10-11,14H2,1-2H3/b9-5+
InChIKeyLUCIRAUWWOPGBU-WEVVVXLNSA-N
XLogP3.30
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200360
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8879877
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622002
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954356
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965941
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623392
(3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724776
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724427
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723917
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 35552782
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725168

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (CID 7723997) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCCCO3)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The InChIKey is LUCIRAUWWOPGBU-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H22O7/c1-25-18-8-6-16(13-20(18)26-2)17(23)14-29-22(24)9-5-15-4-7-19-21(12-15)28-11-3-10-27-19/h4-9,12-13H,3,10-11,14H2,1-2H3/b9-5+.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate has a molecular weight of 398.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is sourced from PubChem (CID 7723997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).