(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal

C22H24F2O4 — CID 146247056

IUPAC(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal
SMILESCCCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C=O)c2)cc1
InChIInChI=1S/C22H24F2O4/c1-2-3-13-26-14-15-27-20-9-6-17(7-10-20)18-8-11-21(28-22(23)24)19(16-18)5-4-12-25/h4-12,16,22H,2-3,13-15H2,1H3/b5-4+
InChIKeyOKJULMXITIATOR-SNAWJCMRSA-N
MW390.43 g/mol
LogP5.36
Rot. Bonds12

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal (PubChem CID 146247056) has the molecular formula C22H24F2O4 and a molecular weight of 390.43 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal
PubChem CID146247056
Molecular FormulaC22H24F2O4
Molecular Weight390.43 g/mol
Exact Mass390.16
IUPAC Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal
SMILESCCCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C=O)c2)cc1
InChIInChI=1S/C22H24F2O4/c1-2-3-13-26-14-15-27-20-9-6-17(7-10-20)18-8-11-21(28-22(23)24)19(16-18)5-4-12-25/h4-12,16,22H,2-3,13-15H2,1H3/b5-4+
InChIKeyOKJULMXITIATOR-SNAWJCMRSA-N
XLogP5.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal
CID 146247260
ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
CID 142370018
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene
CID 67798957
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene
CID 67799885
1-ethoxy-2-[(E)-prop-1-enyl]-4-[4-(2-propoxyethoxy)phenyl]benzene
CID 146247123
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 162152853
1-[4-(difluoromethoxy)phenyl]-2-fluoro-4-(4-propoxyphenyl)benzene
CID 67799012
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 161091375
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
(E)-4-[5-(4-butoxyphenyl)-2-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158295419
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
CID 54231348

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal?
The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal (CID 146247056) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal is CCCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C=O)c2)cc1.
What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal?
The InChIKey is OKJULMXITIATOR-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H24F2O4/c1-2-3-13-26-14-15-27-20-9-6-17(7-10-20)18-8-11-21(28-22(23)24)19(16-18)5-4-12-25/h4-12,16,22H,2-3,13-15H2,1H3/b5-4+.
What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal?
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal has a molecular weight of 390.43 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal is sourced from PubChem (CID 146247056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).