2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal

C15H18F2O3 — CID 79335188

IUPAC2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal
SMILESCCOc1cc(C=C(C=O)C(C)C)ccc1OC(F)F
InChIInChI=1S/C15H18F2O3/c1-4-19-14-8-11(7-12(9-18)10(2)3)5-6-13(14)20-15(16)17/h5-10,15H,4H2,1-3H3
InChIKeyDQTQPDHMDQRYTC-UHFFFAOYSA-N
MW284.30 g/mol
LogP3.92
Rot. Bonds7

About 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal (PubChem CID 79335188) has the molecular formula C15H18F2O3 and a molecular weight of 284.30 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal
PubChem CID79335188
Molecular FormulaC15H18F2O3
Molecular Weight284.30 g/mol
Exact Mass284.12
IUPAC Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal
SMILESCCOc1cc(C=C(C=O)C(C)C)ccc1OC(F)F
InChIInChI=1S/C15H18F2O3/c1-4-19-14-8-11(7-12(9-18)10(2)3)5-6-13(14)20-15(16)17/h5-10,15H,4H2,1-3H3
InChIKeyDQTQPDHMDQRYTC-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methylbutanal
CID 79335307
4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene
CID 79323633
3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
CID 79332023
2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal
CID 79335181
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine
CID 79343595
2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal
CID 79335302
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
(Z)-(diaminomethylideneamino)-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]azanium
CID 11935921
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
4-ethoxy-3-(1-hydroxyethoxy)benzaldehyde
CID 21404165

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal (CID 79335188) is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal is CCOc1cc(C=C(C=O)C(C)C)ccc1OC(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal?
The InChIKey is DQTQPDHMDQRYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O3/c1-4-19-14-8-11(7-12(9-18)10(2)3)5-6-13(14)20-15(16)17/h5-10,15H,4H2,1-3H3.
What are the key properties of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal?
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal has a molecular weight of 284.30 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal is sourced from PubChem (CID 79335188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).