(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one

C19H18F2O — CID 7967102

IUPAC(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1
InChIInChI=1S/C19H18F2O/c1-19(2,3)14-9-7-13(8-10-14)18(22)12-11-15-16(20)5-4-6-17(15)21/h4-12H,1-3H3/b12-11+
InChIKeySELWYUSTSJWRLO-VAWYXSNFSA-N
MW300.35 g/mol
LogP5.16
Rot. Bonds3

About (E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one

(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one (PubChem CID 7967102) has the molecular formula C19H18F2O and a molecular weight of 300.35 g/mol. Its IUPAC name is (E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one
PubChem CID7967102
Molecular FormulaC19H18F2O
Molecular Weight300.35 g/mol
Exact Mass300.13
IUPAC Name(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1
InChIInChI=1S/C19H18F2O/c1-19(2,3)14-9-7-13(8-10-14)18(22)12-11-15-16(20)5-4-6-17(15)21/h4-12H,1-3H3/b12-11+
InChIKeySELWYUSTSJWRLO-VAWYXSNFSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.35
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 121234286
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7967097
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
CID 17469018
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6212939
N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175356553
(E)-4-(2,6-difluorophenyl)but-3-en-2-one
CID 18371119
1-(4-tert-butylphenyl)-3-chloroprop-2-en-1-one
CID 167531175
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637
3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966
(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700825

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one (CID 7967102) is (E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one is CC(C)(C)c1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1.
What is the InChIKey of (E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one?
The InChIKey is SELWYUSTSJWRLO-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H18F2O/c1-19(2,3)14-9-7-13(8-10-14)18(22)12-11-15-16(20)5-4-6-17(15)21/h4-12H,1-3H3/b12-11+.
What are the key properties of (E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one?
(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one has a molecular weight of 300.35 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 7967102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).