(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide

C15H12INO4 — CID 134016693

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(I)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12INO4/c16-14-5-2-11(21-14)3-6-15(18)17-8-10-1-4-12-13(7-10)20-9-19-12/h1-7H,8-9H2,(H,17,18)/b6-3+
InChIKeyWYXKWPCKJIHQKW-ZZXKWVIFSA-N
MW397.17 g/mol
LogP2.94
Rot. Bonds4

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide (PubChem CID 134016693) has the molecular formula C15H12INO4 and a molecular weight of 397.17 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide
PubChem CID134016693
Molecular FormulaC15H12INO4
Molecular Weight397.17 g/mol
Exact Mass396.98
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(I)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12INO4/c16-14-5-2-11(21-14)3-6-15(18)17-8-10-1-4-12-13(7-10)20-9-19-12/h1-7H,8-9H2,(H,17,18)/b6-3+
InChIKeyWYXKWPCKJIHQKW-ZZXKWVIFSA-N
XLogP2.94
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3641160
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497187
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 9314599
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9314637
(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid
CID 148609820
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide (CID 134016693) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(I)o1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide?
The InChIKey is WYXKWPCKJIHQKW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H12INO4/c16-14-5-2-11(21-14)3-6-15(18)17-8-10-1-4-12-13(7-10)20-9-19-12/h1-7H,8-9H2,(H,17,18)/b6-3+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide has a molecular weight of 397.17 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-iodofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 134016693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).