prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate

C20H16BrNO5 — CID 2244138

IUPACprop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
SMILESC=CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H16BrNO5/c1-2-9-25-20(24)16(22-19(23)14-5-3-4-6-15(14)21)10-13-7-8-17-18(11-13)27-12-26-17/h2-8,10-11H,1,9,12H2,(H,22,23)/b16-10-
InChIKeyPIAKNLMLYAALSD-YBEGLDIGSA-N
MW430.25 g/mol
LogP3.68
Rot. Bonds6

About prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate

prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate (PubChem CID 2244138) has the molecular formula C20H16BrNO5 and a molecular weight of 430.25 g/mol. Its IUPAC name is prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
PubChem CID2244138
Molecular FormulaC20H16BrNO5
Molecular Weight430.25 g/mol
Exact Mass429.02
IUPAC Nameprop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
SMILESC=CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H16BrNO5/c1-2-9-25-20(24)16(22-19(23)14-5-3-4-6-15(14)21)10-13-7-8-17-18(11-13)27-12-26-17/h2-8,10-11H,1,9,12H2,(H,22,23)/b16-10-
InChIKeyPIAKNLMLYAALSD-YBEGLDIGSA-N
XLogP3.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
CID 2250431
furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
CID 1330505
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoate
CID 2257782
N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide
CID 6617678
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 20831612
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid
CID 2187684
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate
CID 2187683
prop-2-enyl (Z)-2-[(2-methoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
CID 2247969
2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 7365867
N-[(Z)-3-amino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5405356
ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2270793

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
The IUPAC name of prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate (CID 2244138) is prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate.
What is the SMILES notation for prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
The canonical SMILES for prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate is C=CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br.
What is the InChIKey of prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
The InChIKey is PIAKNLMLYAALSD-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H16BrNO5/c1-2-9-25-20(24)16(22-19(23)14-5-3-4-6-15(14)21)10-13-7-8-17-18(11-13)27-12-26-17/h2-8,10-11H,1,9,12H2,(H,22,23)/b16-10-.
What are the key properties of prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate has a molecular weight of 430.25 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 2244138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).