ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane

C25H38N2O2 — CID 142832286

IUPACethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane
SMILESC=C/C=C(\C=C)c1ccc(CCC2N=C(OC)CN=C2OC)cc1.CC.CCC
InChIInChI=1S/C20H24N2O2.C3H8.C2H6/c1-5-7-16(6-2)17-11-8-15(9-12-17)10-13-18-20(24-4)21-14-19(22-18)23-3;1-3-2;1-2/h5-9,11-12,18H,1-2,10,13-14H2,3-4H3;3H2,1-2H3;1-2H3/b16-7+;;
InChIKeyCOVCMWNFJQEURA-WHYKZYOGSA-N
MW398.59 g/mol
LogP6.29
Rot. Bonds6

About ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane

ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane (PubChem CID 142832286) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane.

Molecular Properties

Compound Nameethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane
PubChem CID142832286
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Nameethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane
SMILESC=C/C=C(\C=C)c1ccc(CCC2N=C(OC)CN=C2OC)cc1.CC.CCC
InChIInChI=1S/C20H24N2O2.C3H8.C2H6/c1-5-7-16(6-2)17-11-8-15(9-12-17)10-13-18-20(24-4)21-14-19(22-18)23-3;1-3-2;1-2/h5-9,11-12,18H,1-2,10,13-14H2,3-4H3;3H2,1-2H3;1-2H3/b16-7+;;
InChIKeyCOVCMWNFJQEURA-WHYKZYOGSA-N
XLogP6.29
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine
CID 142832287
1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene
CID 123278039
1-ethenyl-4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methoxymethyl]benzene
CID 142340198
1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene
CID 142266398
N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide
CID 129312840
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde
CID 142005838
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
1-butyl-4-penta-2,4-dien-2-ylbenzene
CID 123525800
2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole
CID 167185306
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
(1Z,3E)-3-(4-ethylphenyl)hexa-1,3,5-trien-1-amine
CID 118425061
1-ethyl-4-[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene
CID 142515824

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane?
The IUPAC name of ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane (CID 142832286) is ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane.
What is the SMILES notation for ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane?
The canonical SMILES for ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane is C=C/C=C(\C=C)c1ccc(CCC2N=C(OC)CN=C2OC)cc1.CC.CCC.
What is the InChIKey of ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane?
The InChIKey is COVCMWNFJQEURA-WHYKZYOGSA-N. The full InChI is InChI=1S/C20H24N2O2.C3H8.C2H6/c1-5-7-16(6-2)17-11-8-15(9-12-17)10-13-18-20(24-4)21-14-19(22-18)23-3;1-3-2;1-2/h5-9,11-12,18H,1-2,10,13-14H2,3-4H3;3H2,1-2H3;1-2H3/b16-7+;;.
What are the key properties of ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane?
ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane has a molecular weight of 398.59 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane is sourced from PubChem (CID 142832286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).