(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide

C25H24N4O4 — CID 11362775

IUPAC(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1cccc(O)c1
InChIInChI=1S/C25H24N4O4/c26-16-20(12-18-6-4-8-22(30)14-18)24(32)28-10-2-1-3-11-29-25(33)21(17-27)13-19-7-5-9-23(31)15-19/h4-9,12-15,30-31H,1-3,10-11H2,(H,28,32)(H,29,33)/b20-12+,21-13+
InChIKeyVHOSHCJBZMMWQA-ZIOPAAQOSA-N
MW444.49 g/mol
LogP3.01
Rot. Bonds10

About (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 11362775) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
PubChem CID11362775
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1cccc(O)c1
InChIInChI=1S/C25H24N4O4/c26-16-20(12-18-6-4-8-22(30)14-18)24(32)28-10-2-1-3-11-29-25(33)21(17-27)13-19-7-5-9-23(31)15-19/h4-9,12-15,30-31H,1-3,10-11H2,(H,28,32)(H,29,33)/b20-12+,21-13+
InChIKeyVHOSHCJBZMMWQA-ZIOPAAQOSA-N
XLogP3.01
TPSA146.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 11577260
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595
(E)-2-cyano-3-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 82108739
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide
CID 50989480
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
2-cyano-N-(4-fluorophenyl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 2874931
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
CID 5199561
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 6076999

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide (CID 11362775) is (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide is N#C/C(=C\c1cccc(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1cccc(O)c1.
What is the InChIKey of (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide?
The InChIKey is VHOSHCJBZMMWQA-ZIOPAAQOSA-N. The full InChI is InChI=1S/C25H24N4O4/c26-16-20(12-18-6-4-8-22(30)14-18)24(32)28-10-2-1-3-11-29-25(33)21(17-27)13-19-7-5-9-23(31)15-19/h4-9,12-15,30-31H,1-3,10-11H2,(H,28,32)(H,29,33)/b20-12+,21-13+.
What are the key properties of (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 444.49 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 11362775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).