anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene

C25H34O4 — CID 142927251

IUPACanisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene
SMILESCC.CCOc1ccc(C)cc1.COc1ccccc1.Cc1cc(C=O)oc1C
InChIInChI=1S/C9H12O.C7H8O2.C7H8O.C2H6/c1-3-10-9-6-4-8(2)5-7-9;1-5-3-7(4-8)9-6(5)2;1-8-7-5-3-2-4-6-7;1-2/h4-7H,3H2,1-2H3;3-4H,1-2H3;2-6H,1H3;1-2H3
InChIKeyKBKNDSOZAOYJKZ-UHFFFAOYSA-N
MW398.54 g/mol
LogP6.82
Rot. Bonds4

About anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene

anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene (PubChem CID 142927251) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene.

Molecular Properties

Compound Nameanisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene
PubChem CID142927251
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Nameanisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene
SMILESCC.CCOc1ccc(C)cc1.COc1ccccc1.Cc1cc(C=O)oc1C
InChIInChI=1S/C9H12O.C7H8O2.C7H8O.C2H6/c1-3-10-9-6-4-8(2)5-7-9;1-5-3-7(4-8)9-6(5)2;1-8-7-5-3-2-4-6-7;1-2/h4-7H,3H2,1-2H3;3-4H,1-2H3;2-6H,1H3;1-2H3
InChIKeyKBKNDSOZAOYJKZ-UHFFFAOYSA-N
XLogP6.82
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-1-benzofuran-2-carbaldehyde
CID 10559567
benzaldehyde;1-methoxy-4-methylbenzene
CID 142165597
anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one
CID 160758139
4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde
CID 59905392
4-methoxybenzaldehyde;toluene
CID 174462701
methane;1-methoxy-4-methylbenzene;propane;1,2-xylene
CID 158575939
ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane
CID 142831241
anisole;ethane;methoxymethane;toluene
CID 91157363
anisole;ethane;methane;toluene
CID 162203446
N-(4-ethoxyphenyl)-4-methoxy-N-(4-phenoxyphenyl)aniline
CID 54107387
1-[bis(4-methylphenoxy)methyl]-4-ethoxybenzene;1-[bis(4-methylphenoxy)methyl]-3-methoxybenzene;1-[bis(4-methylphenoxy)methyl]-4-methoxybenzene;1-[bis(4-methylphenoxy)methyl]-4-propan-2-yloxybenzene
CID 157298589
1-methoxy-4-methylbenzene;propane
CID 142064987

Frequently Asked Questions

What is the IUPAC name of anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene?
The IUPAC name of anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene (CID 142927251) is anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene.
What is the SMILES notation for anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene?
The canonical SMILES for anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene is CC.CCOc1ccc(C)cc1.COc1ccccc1.Cc1cc(C=O)oc1C.
What is the InChIKey of anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene?
The InChIKey is KBKNDSOZAOYJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C7H8O2.C7H8O.C2H6/c1-3-10-9-6-4-8(2)5-7-9;1-5-3-7(4-8)9-6(5)2;1-8-7-5-3-2-4-6-7;1-2/h4-7H,3H2,1-2H3;3-4H,1-2H3;2-6H,1H3;1-2H3.
What are the key properties of anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene?
anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene has a molecular weight of 398.54 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene is sourced from PubChem (CID 142927251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).