(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide

C23H17BrN2O5 — CID 17383158

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(COc2ccc(Br)cc2)o1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17BrN2O5/c24-17-2-4-18(5-3-17)28-13-20-7-6-19(31-20)10-16(11-25)23(27)26-12-15-1-8-21-22(9-15)30-14-29-21/h1-10H,12-14H2,(H,26,27)/b16-10+
InChIKeyGOEPJWFOSGZVLW-MHWRWJLKSA-N
MW481.30 g/mol
LogP4.57
Rot. Bonds7

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide (PubChem CID 17383158) has the molecular formula C23H17BrN2O5 and a molecular weight of 481.30 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide
PubChem CID17383158
Molecular FormulaC23H17BrN2O5
Molecular Weight481.30 g/mol
Exact Mass480.03
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(COc2ccc(Br)cc2)o1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17BrN2O5/c24-17-2-4-18(5-3-17)28-13-20-7-6-19(31-20)10-16(11-25)23(27)26-12-15-1-8-21-22(9-15)30-14-29-21/h1-10H,12-14H2,(H,26,27)/b16-10+
InChIKeyGOEPJWFOSGZVLW-MHWRWJLKSA-N
XLogP4.57
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide (CID 17383158) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(COc2ccc(Br)cc2)o1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is GOEPJWFOSGZVLW-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H17BrN2O5/c24-17-2-4-18(5-3-17)28-13-20-7-6-19(31-20)10-16(11-25)23(27)26-12-15-1-8-21-22(9-15)30-14-29-21/h1-10H,12-14H2,(H,26,27)/b16-10+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 481.30 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 17383158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).