(2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid

C18H17NO4 — CID 19772746

IUPAC(2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid
SMILESCCCC(=O)Oc1ccc(/C=C/C=C/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c1-2-6-17(20)23-16-11-9-14(10-12-16)7-4-3-5-8-15(13-19)18(21)22/h3-5,7-12H,2,6H2,1H3,(H,21,22)/b5-3+,7-4+,15-8+
InChIKeyDPRVHBIRNQZXIS-FQCJLTOOSA-N
MW311.34 g/mol
LogP3.50
Rot. Bonds7

About (2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid

(2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid (PubChem CID 19772746) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid
PubChem CID19772746
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid
SMILESCCCC(=O)Oc1ccc(/C=C/C=C/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c1-2-6-17(20)23-16-11-9-14(10-12-16)7-4-3-5-8-15(13-19)18(21)22/h3-5,7-12H,2,6H2,1H3,(H,21,22)/b5-3+,7-4+,15-8+
InChIKeyDPRVHBIRNQZXIS-FQCJLTOOSA-N
XLogP3.50
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
CID 54015737
(2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid
CID 19772826
(2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid
CID 19772771
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate
CID 39113811
phenyl butanoate
CID 20354
(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
CID 88857698
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
CID 88857612
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 139616599

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid (CID 19772746) is (2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid is CCCC(=O)Oc1ccc(/C=C/C=C/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid?
The InChIKey is DPRVHBIRNQZXIS-FQCJLTOOSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-6-17(20)23-16-11-9-14(10-12-16)7-4-3-5-8-15(13-19)18(21)22/h3-5,7-12H,2,6H2,1H3,(H,21,22)/b5-3+,7-4+,15-8+.
What are the key properties of (2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid is sourced from PubChem (CID 19772746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).