(2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid

C18H14N2O2 — CID 172750492

IUPAC(2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid
SMILESC/C=C/C=C(/C(=O)O)c1ccc(-c2ccc(C#N)nc2)cc1
InChIInChI=1S/C18H14N2O2/c1-2-3-4-17(18(21)22)14-7-5-13(6-8-14)15-9-10-16(11-19)20-12-15/h2-10,12H,1H3,(H,21,22)/b3-2+,17-4+
InChIKeyKHPCWXDDVDMMJL-GFJWLWTISA-N
MW290.32 g/mol
LogP3.66
Rot. Bonds4

About (2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid

(2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid (PubChem CID 172750492) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid
PubChem CID172750492
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name(2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid
SMILESC/C=C/C=C(/C(=O)O)c1ccc(-c2ccc(C#N)nc2)cc1
InChIInChI=1S/C18H14N2O2/c1-2-3-4-17(18(21)22)14-7-5-13(6-8-14)15-9-10-16(11-19)20-12-15/h2-10,12H,1H3,(H,21,22)/b3-2+,17-4+
InChIKeyKHPCWXDDVDMMJL-GFJWLWTISA-N
XLogP3.66
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid
CID 154330599
2-[6-(4-cyanophenyl)-3-pyridinyl]hexa-2,4-dienoic acid
CID 154221794
5-(6-acetyl-3-pyridinyl)pyridine-2-carbonitrile
CID 86680485
5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile
CID 70153443
methyl 3-(6-cyano-3-pyridinyl)benzoate
CID 69487036
5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile
CID 157476958
4-[(6-cyano-3-pyridinyl)oxy]benzamide
CID 115487898
ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate
CID 121271448
(2E,4E)-2-phenylhexa-2,4-dienamide
CID 173390067
5-(3-acetylnaphthalen-1-yl)pyridine-2-carbonitrile
CID 126669571
N-(6-cyano-3-pyridinyl)acetamide
CID 59578592
6-cyano-N-[(4-ethylphenyl)methyl]pyridine-3-carboxamide
CID 67567287

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid (CID 172750492) is (2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid is C/C=C/C=C(/C(=O)O)c1ccc(-c2ccc(C#N)nc2)cc1.
What is the InChIKey of (2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid?
The InChIKey is KHPCWXDDVDMMJL-GFJWLWTISA-N. The full InChI is InChI=1S/C18H14N2O2/c1-2-3-4-17(18(21)22)14-7-5-13(6-8-14)15-9-10-16(11-19)20-12-15/h2-10,12H,1H3,(H,21,22)/b3-2+,17-4+.
What are the key properties of (2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid?
(2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid is sourced from PubChem (CID 172750492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).