1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene

C17H18O3 — CID 57369399

IUPAC1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
SMILESCOc1cc(C=C[13c]2[13cH][13cH][13c](OC)[13cH][13cH]2)cc(OC)c1
InChIInChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/i6+1,7+1,8+1,9+1,13+1,15+1
InChIKeyGDHNBPHYVRHYCC-XGNCPFGPSA-N
MW276.28 g/mol
LogP3.88
Rot. Bonds5

About 1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene

1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene (PubChem CID 57369399) has the molecular formula C17H18O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is 1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene.

Molecular Properties

Compound Name1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
PubChem CID57369399
Molecular FormulaC17H18O3
Molecular Weight276.28 g/mol
Exact Mass276.15
IUPAC Name1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
SMILESCOc1cc(C=C[13c]2[13cH][13cH][13c](OC)[13cH][13cH]2)cc(OC)c1
InChIInChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/i6+1,7+1,8+1,9+1,13+1,15+1
InChIKeyGDHNBPHYVRHYCC-XGNCPFGPSA-N
XLogP3.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1,3-dimethoxy-5-[2-(4-methylphenyl)ethenyl]benzene
CID 58240360
methane;3-methoxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]phenol;3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
CID 159204290
1-[(E)-2-(4-tert-butylphenyl)ethenyl]-3,5-dimethoxybenzene
CID 102263178
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate
CID 46190891
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]naphthalene
CID 44563763
4-[2-(3,5-dimethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 85073346
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dimethylpyridine
CID 102336030
4-[(E)-2-[3-[(E)-2-[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-5-[(E)-2-(4-formylphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 102018921
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene?
The IUPAC name of 1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene (CID 57369399) is 1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene.
What is the SMILES notation for 1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene?
The canonical SMILES for 1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene is COc1cc(C=C[13c]2[13cH][13cH][13c](OC)[13cH][13cH]2)cc(OC)c1.
What is the InChIKey of 1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene?
The InChIKey is GDHNBPHYVRHYCC-XGNCPFGPSA-N. The full InChI is InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/i6+1,7+1,8+1,9+1,13+1,15+1.
What are the key properties of 1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene?
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene has a molecular weight of 276.28 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene is sourced from PubChem (CID 57369399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).