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

C24H18BrNO5 — CID 2250431

IUPACbenzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
SMILESO=C(OCc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br
InChIInChI=1S/C24H18BrNO5/c25-19-9-5-4-8-18(19)23(27)26-20(24(28)29-14-16-6-2-1-3-7-16)12-17-10-11-21-22(13-17)31-15-30-21/h1-13H,14-15H2,(H,26,27)/b20-12-
InChIKeyWUPQQCANENGEKW-NDENLUEZSA-N
MW480.31 g/mol
LogP4.69
Rot. Bonds6

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

benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate (PubChem CID 2250431) has the molecular formula C24H18BrNO5 and a molecular weight of 480.31 g/mol. Its IUPAC name is benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
PubChem CID2250431
Molecular FormulaC24H18BrNO5
Molecular Weight480.31 g/mol
Exact Mass479.04
IUPAC Namebenzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
SMILESO=C(OCc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br
InChIInChI=1S/C24H18BrNO5/c25-19-9-5-4-8-18(19)23(27)26-20(24(28)29-14-16-6-2-1-3-7-16)12-17-10-11-21-22(13-17)31-15-30-21/h1-13H,14-15H2,(H,26,27)/b20-12-
InChIKeyWUPQQCANENGEKW-NDENLUEZSA-N
XLogP4.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
CID 2244138
furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
CID 1330505
N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide
CID 6617678
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid
CID 2187684
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 20831612
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoate
CID 2257782
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
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
N-[(Z)-3-amino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5405356
N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide
CID 1099847
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
The IUPAC name of benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate (CID 2250431) is benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate.
What is the SMILES notation for benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
The canonical SMILES for benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate is O=C(OCc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br.
What is the InChIKey of benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
The InChIKey is WUPQQCANENGEKW-NDENLUEZSA-N. The full InChI is InChI=1S/C24H18BrNO5/c25-19-9-5-4-8-18(19)23(27)26-20(24(28)29-14-16-6-2-1-3-7-16)12-17-10-11-21-22(13-17)31-15-30-21/h1-13H,14-15H2,(H,26,27)/b20-12-.
What are the key properties of benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate has a molecular weight of 480.31 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 2250431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).