methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate

C13H11NO4 — CID 143111877

IUPACmethyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate
SMILESCOC(=O)/C(C#N)=C/C=C/c1cc(O)cc(O)c1
InChIInChI=1S/C13H11NO4/c1-18-13(17)10(8-14)4-2-3-9-5-11(15)7-12(16)6-9/h2-7,15-16H,1H3/b3-2+,10-4+
InChIKeyIGKQZMYXTBHYJK-KHVHPYDTSA-N
MW245.23 g/mol
LogP1.73
Rot. Bonds3

About methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate

methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate (PubChem CID 143111877) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate
PubChem CID143111877
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate
SMILESCOC(=O)/C(C#N)=C/C=C/c1cc(O)cc(O)c1
InChIInChI=1S/C13H11NO4/c1-18-13(17)10(8-14)4-2-3-9-5-11(15)7-12(16)6-9/h2-7,15-16H,1H3/b3-2+,10-4+
InChIKeyIGKQZMYXTBHYJK-KHVHPYDTSA-N
XLogP1.73
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
CID 20823475
2-cyano-5-(3,5-dihydroxyphenyl)-N-(furan-2-ylmethyl)penta-2,4-dienamide
CID 76724210
methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737135
methyl (Z)-3-amino-2-cyanoprop-2-enoate
CID 102484280
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide
CID 135506539
2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 2732123
methyl (Z)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 6925004
methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate
CID 139785088
(2Z,4E)-2-cyano-N-(2-methoxyethyl)-5-phenylpenta-2,4-dienamide
CID 2343498
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide
CID 10157333
(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]penta-2,4-dienamide
CID 11566753

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate (CID 143111877) is methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate is COC(=O)/C(C#N)=C/C=C/c1cc(O)cc(O)c1.
What is the InChIKey of methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate?
The InChIKey is IGKQZMYXTBHYJK-KHVHPYDTSA-N. The full InChI is InChI=1S/C13H11NO4/c1-18-13(17)10(8-14)4-2-3-9-5-11(15)7-12(16)6-9/h2-7,15-16H,1H3/b3-2+,10-4+.
What are the key properties of methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate?
methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate has a molecular weight of 245.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate is sourced from PubChem (CID 143111877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).