ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate

C26H27N3O7 — CID 24571914

IUPACethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)cc1
InChIInChI=1S/C26H27N3O7/c1-3-34-23(31)12-7-17-5-9-19(10-6-17)27-22(30)16-29-24(32)26(2,28-25(29)33)18-8-11-20-21(15-18)36-14-4-13-35-20/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,27,30)(H,28,33)/b12-7+
InChIKeySQGUOVCUKHQITA-KPKJPENVSA-N
MW493.52 g/mol
LogP2.83
Rot. Bonds7

About ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 24571914) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate
PubChem CID24571914
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Nameethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)cc1
InChIInChI=1S/C26H27N3O7/c1-3-34-23(31)12-7-17-5-9-19(10-6-17)27-22(30)16-29-24(32)26(2,28-25(29)33)18-8-11-20-21(15-18)36-14-4-13-35-20/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,27,30)(H,28,33)/b12-7+
InChIKeySQGUOVCUKHQITA-KPKJPENVSA-N
XLogP2.83
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[4-[[2-[4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate
CID 24566084
ethyl 4-[[2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 92786665
ethyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 92786666
2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7962305
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 41104966
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40957183
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 17402833
N-(3-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 46615698
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 24630096
2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 7484038
2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 41155651
2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 7595173

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate (CID 24571914) is ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is SQGUOVCUKHQITA-KPKJPENVSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-3-34-23(31)12-7-17-5-9-19(10-6-17)27-22(30)16-29-24(32)26(2,28-25(29)33)18-8-11-20-21(15-18)36-14-4-13-35-20/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,27,30)(H,28,33)/b12-7+.
What are the key properties of ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 493.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 24571914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).