(2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid

C22H26N2O2 — CID 15871170

IUPAC(2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid
SMILESCC(/C=C/c1ccc2nc3c(nc2c1)C(C)(C)CCC3(C)C)=C\C(=O)O
InChIInChI=1S/C22H26N2O2/c1-14(12-18(25)26)6-7-15-8-9-16-17(13-15)24-20-19(23-16)21(2,3)10-11-22(20,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,25,26)/b7-6+,14-12+
InChIKeyNIXIMLCQUOAVEW-CKRYPDTRSA-N
MW350.46 g/mol
LogP5.02
Rot. Bonds3

About (2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid

(2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid (PubChem CID 15871170) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid
PubChem CID15871170
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid
SMILESCC(/C=C/c1ccc2nc3c(nc2c1)C(C)(C)CCC3(C)C)=C\C(=O)O
InChIInChI=1S/C22H26N2O2/c1-14(12-18(25)26)6-7-15-8-9-16-17(13-15)24-20-19(23-16)21(2,3)10-11-22(20,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,25,26)/b7-6+,14-12+
InChIKeyNIXIMLCQUOAVEW-CKRYPDTRSA-N
XLogP5.02
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.02
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-Tert-butylphenazine
CID 20815659
3-Butyl-6-methyl-2-phenylquinoxaline
CID 122545907
(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid
CID 59926035
5-[3-(4-Fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid
CID 129210606
2,8-Ditert-butylphenazine
CID 85723994
Phenazine fumaric acid
CID 20446339
Dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum
CID 72794534
2,6-Di-t-butylphenazine
CID 129803863
2-Butyl-6-methyl-3-phenylquinoxaline
CID 134835269
Acetic acid;2,9-dimethyl-1,10-phenanthroline;palladium
CID 134991111
Phenazine mesaconic acid
CID 139195556
Phenazine bis(maleic acid)
CID 139195557

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid (CID 15871170) is (2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid is CC(/C=C/c1ccc2nc3c(nc2c1)C(C)(C)CCC3(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid?
The InChIKey is NIXIMLCQUOAVEW-CKRYPDTRSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-14(12-18(25)26)6-7-15-8-9-16-17(13-15)24-20-19(23-16)21(2,3)10-11-22(20,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,25,26)/b7-6+,14-12+.
What are the key properties of (2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid?
(2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid has a molecular weight of 350.46 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-(6,6,9,9-tetramethyl-7,8-dihydrophenazin-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 15871170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).