(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one

C19H18F2O4 — CID 8832766

IUPAC(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(OC)c1OC(F)F
InChIInChI=1S/C19H18F2O4/c1-12-4-7-14(8-5-12)15(22)9-6-13-10-16(23-2)18(25-19(20)21)17(11-13)24-3/h4-11,19H,1-3H3/b9-6+
InChIKeyRSTNELZFJDKKSL-RMKNXTFCSA-N
MW348.35 g/mol
LogP4.51
Rot. Bonds7

About (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 8832766) has the molecular formula C19H18F2O4 and a molecular weight of 348.35 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID8832766
Molecular FormulaC19H18F2O4
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(OC)c1OC(F)F
InChIInChI=1S/C19H18F2O4/c1-12-4-7-14(8-5-12)15(22)9-6-13-10-16(23-2)18(25-19(20)21)17(11-13)24-3/h4-11,19H,1-3H3/b9-6+
InChIKeyRSTNELZFJDKKSL-RMKNXTFCSA-N
XLogP4.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
(E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8856649
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448746
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one (CID 8832766) is (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(OC)c1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is RSTNELZFJDKKSL-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H18F2O4/c1-12-4-7-14(8-5-12)15(22)9-6-13-10-16(23-2)18(25-19(20)21)17(11-13)24-3/h4-11,19H,1-3H3/b9-6+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 348.35 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 8832766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).