propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate

C22H21NO7 — CID 7780581

IUPACpropan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H21NO7/c1-14(2)30-22(26)16-5-7-17(8-6-16)23-20(24)12-27-21(25)10-4-15-3-9-18-19(11-15)29-13-28-18/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b10-4+
InChIKeyIZGKUKZJYQJJAI-ONNFQVAWSA-N
MW411.41 g/mol
LogP3.18
Rot. Bonds7

About propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate

propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 7780581) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID7780581
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Namepropan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H21NO7/c1-14(2)30-22(26)16-5-7-17(8-6-16)23-20(24)12-27-21(25)10-4-15-3-9-18-19(11-15)29-13-28-18/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b10-4+
InChIKeyIZGKUKZJYQJJAI-ONNFQVAWSA-N
XLogP3.18
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 35975008
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6212403
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857447
[2-(4-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 3615906
[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3921641
[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2478170
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780683
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780567
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724963

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate (CID 7780581) is propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is IZGKUKZJYQJJAI-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H21NO7/c1-14(2)30-22(26)16-5-7-17(8-6-16)23-20(24)12-27-21(25)10-4-15-3-9-18-19(11-15)29-13-28-18/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b10-4+.
What are the key properties of propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate?
propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate has a molecular weight of 411.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7780581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).