2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde

C14H19FO5 — CID 143712951

IUPAC2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOCCOCCOC1=CC(F)=C(C=O)CC=C1OC
InChIInChI=1S/C14H19FO5/c1-17-5-6-19-7-8-20-14-9-12(15)11(10-16)3-4-13(14)18-2/h4,9-10H,3,5-8H2,1-2H3
InChIKeyUTGSDYLGRAPNHP-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.91
Rot. Bonds9

About 2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde

2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 143712951) has the molecular formula C14H19FO5 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID143712951
Molecular FormulaC14H19FO5
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOCCOCCOC1=CC(F)=C(C=O)CC=C1OC
InChIInChI=1S/C14H19FO5/c1-17-5-6-19-7-8-20-14-9-12(15)11(10-16)3-4-13(14)18-2/h4,9-10H,3,5-8H2,1-2H3
InChIKeyUTGSDYLGRAPNHP-UHFFFAOYSA-N
XLogP1.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde
CID 89260782
3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
2,5-Difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143712993
3-Chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde
CID 143713104
(2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal
CID 89070122
2-(2-Methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143139824
3-Chloro-6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,4,6-triene-1-carbaldehyde;methane
CID 143713103
3-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]-2,5,7-trimethylcyclohepta-1,3,6-triene-1-carbaldehyde
CID 169607406
(Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal
CID 142184691
3,4,5-Trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde
CID 143198208
4-Methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143294869

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde (CID 143712951) is 2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde is COCCOCCOC1=CC(F)=C(C=O)CC=C1OC.
What is the InChIKey of 2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is UTGSDYLGRAPNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO5/c1-17-5-6-19-7-8-20-14-9-12(15)11(10-16)3-4-13(14)18-2/h4,9-10H,3,5-8H2,1-2H3.
What are the key properties of 2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde?
2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 286.30 g/mol, XLogP of 1.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 143712951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).