(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

C24H22N4O8 — CID 5329258

IUPAC(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C24H22N4O8/c25-11-15(5-13-7-17(29)21(33)18(30)8-13)23(35)27-3-1-2-4-28-24(36)16(12-26)6-14-9-19(31)22(34)20(32)10-14/h5-10,29-34H,1-4H2,(H,27,35)(H,28,36)/b15-5+,16-6+
InChIKeyZJGWOFFIHTYMCZ-IAGONARPSA-N
MW494.46 g/mol
LogP1.45
Rot. Bonds9

About (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (PubChem CID 5329258) has the molecular formula C24H22N4O8 and a molecular weight of 494.46 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
PubChem CID5329258
Molecular FormulaC24H22N4O8
Molecular Weight494.46 g/mol
Exact Mass494.14
IUPAC Name(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C24H22N4O8/c25-11-15(5-13-7-17(29)21(33)18(30)8-13)23(35)27-3-1-2-4-28-24(36)16(12-26)6-14-9-19(31)22(34)20(32)10-14/h5-10,29-34H,1-4H2,(H,27,35)(H,28,36)/b15-5+,16-6+
InChIKeyZJGWOFFIHTYMCZ-IAGONARPSA-N
XLogP1.45
TPSA227.16 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 51.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (CID 5329258) is (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1.
What is the InChIKey of (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The InChIKey is ZJGWOFFIHTYMCZ-IAGONARPSA-N. The full InChI is InChI=1S/C24H22N4O8/c25-11-15(5-13-7-17(29)21(33)18(30)8-13)23(35)27-3-1-2-4-28-24(36)16(12-26)6-14-9-19(31)22(34)20(32)10-14/h5-10,29-34H,1-4H2,(H,27,35)(H,28,36)/b15-5+,16-6+.
What are the key properties of (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide has a molecular weight of 494.46 g/mol, XLogP of 1.45, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 5329258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).