(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

C24H22N4O6 — CID 5329257

IUPAC(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C24H22N4O6/c25-13-17(9-15-3-5-19(29)21(31)11-15)23(33)27-7-1-2-8-28-24(34)18(14-26)10-16-4-6-20(30)22(32)12-16/h3-6,9-12,29-32H,1-2,7-8H2,(H,27,33)(H,28,34)/b17-9+,18-10+
InChIKeyXHDRIPWTMPMRTA-BEQMOXJMSA-N
MW462.46 g/mol
LogP2.04
Rot. Bonds9

About (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 5329257) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID5329257
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C24H22N4O6/c25-13-17(9-15-3-5-19(29)21(31)11-15)23(33)27-7-1-2-8-28-24(34)18(14-26)10-16-4-6-20(30)22(32)12-16/h3-6,9-12,29-32H,1-2,7-8H2,(H,27,33)(H,28,34)/b17-9+,18-10+
InChIKeyXHDRIPWTMPMRTA-BEQMOXJMSA-N
XLogP2.04
TPSA186.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 52.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 5329257) is (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is XHDRIPWTMPMRTA-BEQMOXJMSA-N. The full InChI is InChI=1S/C24H22N4O6/c25-13-17(9-15-3-5-19(29)21(31)11-15)23(33)27-7-1-2-8-28-24(34)18(14-26)10-16-4-6-20(30)22(32)12-16/h3-6,9-12,29-32H,1-2,7-8H2,(H,27,33)(H,28,34)/b17-9+,18-10+.
What are the key properties of (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 462.46 g/mol, XLogP of 2.04, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 5329257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).