(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

C20H20F2O2 — CID 19542729

IUPAC(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C20H20F2O2/c1-20(2,3)16-10-7-14(8-11-16)9-12-18(23)15-5-4-6-17(13-15)24-19(21)22/h4-13,19H,1-3H3/b12-9+
InChIKeyBSDRDOXMSNCZGX-FMIVXFBMSA-N
MW330.37 g/mol
LogP5.48
Rot. Bonds5

About (E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 19542729) has the molecular formula C20H20F2O2 and a molecular weight of 330.37 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID19542729
Molecular FormulaC20H20F2O2
Molecular Weight330.37 g/mol
Exact Mass330.14
IUPAC Name(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C20H20F2O2/c1-20(2,3)16-10-7-14(8-11-16)9-12-18(23)15-5-4-6-17(13-15)24-19(21)22/h4-13,19H,1-3H3/b12-9+
InChIKeyBSDRDOXMSNCZGX-FMIVXFBMSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.37
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
N-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 8827445
(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 19541061
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19542694
2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 75918815
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19541073
(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 8827447
(3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7924215
(E)-3-phenyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 146008205
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(E)-1-[3-(difluoromethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 6211488

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 19542729) is (E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is CC(C)(C)c1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is BSDRDOXMSNCZGX-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H20F2O2/c1-20(2,3)16-10-7-14(8-11-16)9-12-18(23)15-5-4-6-17(13-15)24-19(21)22/h4-13,19H,1-3H3/b12-9+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 330.37 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).