6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde

C16H16F2O3 — CID 175445207

IUPAC6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOCOC1C(F)=C(c2ccccc2)C=CC1(F)C=O
InChIInChI=1S/C16H16F2O3/c1-2-20-11-21-15-14(17)13(8-9-16(15,18)10-19)12-6-4-3-5-7-12/h3-10,15H,2,11H2,1H3
InChIKeyTYDLNYLJYJAORJ-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.22
Rot. Bonds6

About 6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde

6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 175445207) has the molecular formula C16H16F2O3 and a molecular weight of 294.30 g/mol. Its IUPAC name is 6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID175445207
Molecular FormulaC16H16F2O3
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOCOC1C(F)=C(c2ccccc2)C=CC1(F)C=O
InChIInChI=1S/C16H16F2O3/c1-2-20-11-21-15-14(17)13(8-9-16(15,18)10-19)12-6-4-3-5-7-12/h3-10,15H,2,11H2,1H3
InChIKeyTYDLNYLJYJAORJ-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene
CID 175188741
1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene
CID 67861723
1,1'-biphenyl;ethene;ethoxyethane
CID 155168221
5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene
CID 67861957
1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene
CID 67939710
[6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate
CID 170991288
1-(ethoxymethoxy)-4-phenylbenzene
CID 146557132
benzenesulfonylbenzene;1,1'-biphenyl;ethoxyethane
CID 67285974
1,1'-biphenyl;ethanol;ethoxyethane
CID 70401504
3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde
CID 87696214
1-[2-(ethoxymethoxy)ethyl]-4-phenylbenzene
CID 142629020
benzaldehyde;ethane;propane
CID 91184446

Frequently Asked Questions

What is the IUPAC name of 6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde (CID 175445207) is 6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde is CCOCOC1C(F)=C(c2ccccc2)C=CC1(F)C=O.
What is the InChIKey of 6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is TYDLNYLJYJAORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O3/c1-2-20-11-21-15-14(17)13(8-9-16(15,18)10-19)12-6-4-3-5-7-12/h3-10,15H,2,11H2,1H3.
What are the key properties of 6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde?
6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 294.30 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 175445207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).