(Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one

C18H15FO2 — CID 92966641

IUPAC(Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
SMILESC[C@H]1Cc2cc(C(=O)/C=C\c3ccc(F)cc3)ccc2O1
InChIInChI=1S/C18H15FO2/c1-12-10-15-11-14(5-9-18(15)21-12)17(20)8-4-13-2-6-16(19)7-3-13/h2-9,11-12H,10H2,1H3/b8-4-/t12-/m0/s1
InChIKeyBMRUMQLQNZKSQD-LDJOOVGUSA-N
MW282.31 g/mol
LogP4.05
Rot. Bonds3

About (Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one

(Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one (PubChem CID 92966641) has the molecular formula C18H15FO2 and a molecular weight of 282.31 g/mol. Its IUPAC name is (Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
PubChem CID92966641
Molecular FormulaC18H15FO2
Molecular Weight282.31 g/mol
Exact Mass282.11
IUPAC Name(Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
SMILESC[C@H]1Cc2cc(C(=O)/C=C\c3ccc(F)cc3)ccc2O1
InChIInChI=1S/C18H15FO2/c1-12-10-15-11-14(5-9-18(15)21-12)17(20)8-4-13-2-6-16(19)7-3-13/h2-9,11-12H,10H2,1H3/b8-4-/t12-/m0/s1
InChIKeyBMRUMQLQNZKSQD-LDJOOVGUSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
CID 6288850
(E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
CID 7649118
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trifluorophenyl)methanone
CID 65101051
(2,4-difluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297091
(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
CID 6248752
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 43297026
(4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 63491672
cyclobutyl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297096
ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 55017028
(3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81471610
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trimethylphenyl)methanone
CID 43297079

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one (CID 92966641) is (Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one is C[C@H]1Cc2cc(C(=O)/C=C\c3ccc(F)cc3)ccc2O1.
What is the InChIKey of (Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one?
The InChIKey is BMRUMQLQNZKSQD-LDJOOVGUSA-N. The full InChI is InChI=1S/C18H15FO2/c1-12-10-15-11-14(5-9-18(15)21-12)17(20)8-4-13-2-6-16(19)7-3-13/h2-9,11-12H,10H2,1H3/b8-4-/t12-/m0/s1.
What are the key properties of (Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one?
(Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one has a molecular weight of 282.31 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one is sourced from PubChem (CID 92966641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).