(E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one

C28H32F2N2O4 — CID 139144681

IUPAC(E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one
SMILESC[C@@H]1Cc2cc(F)cc(C(=O)/C=C/N(C)C)c2O1.C[C@H]1Cc2cc(F)cc(C(=O)/C=C/N(C)C)c2O1
InChIInChI=1S/2C14H16FNO2/c2*1-9-6-10-7-11(15)8-12(14(10)18-9)13(17)4-5-16(2)3/h2*4-5,7-9H,6H2,1-3H3/b2*5-4+/t2*9-/m10/s1
InChIKeyGIXNLVCDFJJXKZ-BEAWWJLHSA-N
MW498.57 g/mol
LogP4.81
Rot. Bonds6

About (E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one (PubChem CID 139144681) has the molecular formula C28H32F2N2O4 and a molecular weight of 498.57 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one
PubChem CID139144681
Molecular FormulaC28H32F2N2O4
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name(E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one
SMILESC[C@@H]1Cc2cc(F)cc(C(=O)/C=C/N(C)C)c2O1.C[C@H]1Cc2cc(F)cc(C(=O)/C=C/N(C)C)c2O1
InChIInChI=1S/2C14H16FNO2/c2*1-9-6-10-7-11(15)8-12(14(10)18-9)13(17)4-5-16(2)3/h2*4-5,7-9H,6H2,1-3H3/b2*5-4+/t2*9-/m10/s1
InChIKeyGIXNLVCDFJJXKZ-BEAWWJLHSA-N
XLogP4.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-fluoro-2-methyl-7-(3-methylphenyl)-2,3-dihydro-1-benzofuran
CID 69297038
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trifluorophenyl)methanone
CID 65101051
(2R)-5-chloro-2-methyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 124851061
(Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
CID 92966641
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 90644828
7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83903921
1-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83877984
3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea
CID 117061292
(E)-3-(dimethylamino)-1-[(4R)-2,2,4,7-tetramethyl-3,4-dihydro-1H-quinolin-6-yl]prop-2-en-1-one
CID 125461524
(E)-3-(dimethylamino)-1-(4-fluoro-2-hydroxy-3-methylphenyl)prop-2-en-1-one
CID 134891846
2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ol
CID 115010473

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one (CID 139144681) is (E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one is C[C@@H]1Cc2cc(F)cc(C(=O)/C=C/N(C)C)c2O1.C[C@H]1Cc2cc(F)cc(C(=O)/C=C/N(C)C)c2O1.
What is the InChIKey of (E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one?
The InChIKey is GIXNLVCDFJJXKZ-BEAWWJLHSA-N. The full InChI is InChI=1S/2C14H16FNO2/c2*1-9-6-10-7-11(15)8-12(14(10)18-9)13(17)4-5-16(2)3/h2*4-5,7-9H,6H2,1-3H3/b2*5-4+/t2*9-/m10/s1.
What are the key properties of (E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one has a molecular weight of 498.57 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[(2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one;(E)-3-(dimethylamino)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one is sourced from PubChem (CID 139144681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).