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

C22H16BrNO6 — CID 1330505

IUPACfuran-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
SMILESO=C(OCc1ccco1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br
InChIInChI=1S/C22H16BrNO6/c23-17-6-2-1-5-16(17)21(25)24-18(22(26)28-12-15-4-3-9-27-15)10-14-7-8-19-20(11-14)30-13-29-19/h1-11H,12-13H2,(H,24,25)
InChIKeyULGZUTIIRIMTCV-UHFFFAOYSA-N
MW470.28 g/mol
LogP4.29
Rot. Bonds6

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

furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate (PubChem CID 1330505) has the molecular formula C22H16BrNO6 and a molecular weight of 470.28 g/mol. Its IUPAC name is furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Namefuran-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
PubChem CID1330505
Molecular FormulaC22H16BrNO6
Molecular Weight470.28 g/mol
Exact Mass469.02
IUPAC Namefuran-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
SMILESO=C(OCc1ccco1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br
InChIInChI=1S/C22H16BrNO6/c23-17-6-2-1-5-16(17)21(25)24-18(22(26)28-12-15-4-3-9-27-15)10-14-7-8-19-20(11-14)30-13-29-19/h1-11H,12-13H2,(H,24,25)
InChIKeyULGZUTIIRIMTCV-UHFFFAOYSA-N
XLogP4.29
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate
CID 2244138
N-[(Z)-3-amino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5405356
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
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoate
CID 2257782
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid
CID 2187684
N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 1001960
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1327985
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate
CID 2187683
furan-2-ylmethyl (Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoate
CID 45069052

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
The IUPAC name of furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate (CID 1330505) is furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate.
What is the SMILES notation for furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
The canonical SMILES for furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate is O=C(OCc1ccco1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br.
What is the InChIKey of furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
The InChIKey is ULGZUTIIRIMTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO6/c23-17-6-2-1-5-16(17)21(25)24-18(22(26)28-12-15-4-3-9-27-15)10-14-7-8-19-20(11-14)30-13-29-19/h1-11H,12-13H2,(H,24,25).
What are the key properties of furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate?
furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate has a molecular weight of 470.28 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 1330505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).