(2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide

C25H27NO2 — CID 142162160

IUPAC(2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide
SMILESC=C/C(C)=C\C=C(/C)C(=O)NC1=CCC=C(COC(=C)c2ccccc2)C=C1
InChIInChI=1S/C25H27NO2/c1-5-19(2)14-15-20(3)25(27)26-24-13-9-10-22(16-17-24)18-28-21(4)23-11-7-6-8-12-23/h5-8,10-17H,1,4,9,18H2,2-3H3,(H,26,27)/b19-14-,20-15+
InChIKeyBUGOSVKQEDJSDY-FANOUHKGSA-N
MW373.50 g/mol
LogP5.64
Rot. Bonds8

About (2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide

(2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide (PubChem CID 142162160) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide
PubChem CID142162160
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name(2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide
SMILESC=C/C(C)=C\C=C(/C)C(=O)NC1=CCC=C(COC(=C)c2ccccc2)C=C1
InChIInChI=1S/C25H27NO2/c1-5-19(2)14-15-20(3)25(27)26-24-13-9-10-22(16-17-24)18-28-21(4)23-11-7-6-8-12-23/h5-8,10-17H,1,4,9,18H2,2-3H3,(H,26,27)/b19-14-,20-15+
InChIKeyBUGOSVKQEDJSDY-FANOUHKGSA-N
XLogP5.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Propenoic acid, 2-(acetylamino)-3-phenyl-, phenylmethyl ester, (2Z)-
CID 7284810
Benzyl 5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 9993158
3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one
CID 10635017
3-fluoro-6-methyl-4-(2-phenylpropoxy)-1H-pyridin-2-one
CID 178300162
6-nonyl-4-phenylmethoxy-1H-pyridin-2-one
CID 178310753
6-methyl-4-(2-phenylpropoxy)-1H-pyridin-2-one
CID 178302005
Ethyl 3-(benzyloxy)-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxylate
CID 12089327
N-(2-{3-(benzyloxy)-2-methyl-4-oxopyridin-1(4H)-yl}ethyl)-2-methylprop-2-enamide
CID 134283988
3-(benzyloxymethyl)-5-ethyl-6-methyl-1H-pyridin-2-one
CID 493536
5-ethyl-6-methyl-3-(p-tolylmethoxymethyl)-1H-pyridin-2-one
CID 493537
5-ethyl-3-[(2-fluorophenyl)methoxymethyl]-6-methyl-1H-pyridin-2-one
CID 493538
5-ethyl-3-[(3-fluorophenyl)methoxymethyl]-6-methyl-1H-pyridin-2-one
CID 493539

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide?
The IUPAC name of (2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide (CID 142162160) is (2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide is C=C/C(C)=C\C=C(/C)C(=O)NC1=CCC=C(COC(=C)c2ccccc2)C=C1.
What is the InChIKey of (2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide?
The InChIKey is BUGOSVKQEDJSDY-FANOUHKGSA-N. The full InChI is InChI=1S/C25H27NO2/c1-5-19(2)14-15-20(3)25(27)26-24-13-9-10-22(16-17-24)18-28-21(4)23-11-7-6-8-12-23/h5-8,10-17H,1,4,9,18H2,2-3H3,(H,26,27)/b19-14-,20-15+.
What are the key properties of (2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide?
(2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide has a molecular weight of 373.50 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2,5-dimethyl-N-[5-(1-phenylethenoxymethyl)cyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trienamide is sourced from PubChem (CID 142162160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).