(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide

C28H18N4O6 — CID 139225054

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H18N4O6/c29-13-19(9-17-1-7-23-25(11-17)37-15-35-23)27(33)31-21-3-5-22(6-4-21)32-28(34)20(14-30)10-18-2-8-24-26(12-18)38-16-36-24/h1-12H,15-16H2,(H,31,33)(H,32,34)/b19-9+,20-10+
InChIKeyBQVTWKXQHGUFFK-LQGKIZFRSA-N
MW506.47 g/mol
LogP4.24
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide (PubChem CID 139225054) has the molecular formula C28H18N4O6 and a molecular weight of 506.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
PubChem CID139225054
Molecular FormulaC28H18N4O6
Molecular Weight506.47 g/mol
Exact Mass506.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H18N4O6/c29-13-19(9-17-1-7-23-25(11-17)37-15-35-23)27(33)31-21-3-5-22(6-4-21)32-28(34)20(14-30)10-18-2-8-24-26(12-18)38-16-36-24/h1-12H,15-16H2,(H,31,33)(H,32,34)/b19-9+,20-10+
InChIKeyBQVTWKXQHGUFFK-LQGKIZFRSA-N
XLogP4.24
TPSA142.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide with MolForge

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4786042
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide
CID 112979254
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-2-ylprop-2-enamide
CID 25111369
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 1269976
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide (CID 139225054) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is BQVTWKXQHGUFFK-LQGKIZFRSA-N. The full InChI is InChI=1S/C28H18N4O6/c29-13-19(9-17-1-7-23-25(11-17)37-15-35-23)27(33)31-21-3-5-22(6-4-21)32-28(34)20(14-30)10-18-2-8-24-26(12-18)38-16-36-24/h1-12H,15-16H2,(H,31,33)(H,32,34)/b19-9+,20-10+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 506.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 139225054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).