(E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one

C13H14ClFO2 — CID 177204728

IUPAC(E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one
SMILESCO[C@H](C/C=C/c1ccc(Cl)cc1F)C(C)=O
InChIInChI=1S/C13H14ClFO2/c1-9(16)13(17-2)5-3-4-10-6-7-11(14)8-12(10)15/h3-4,6-8,13H,5H2,1-2H3/b4-3+/t13-/m1/s1
InChIKeyDCILWXIXBJBQOM-ITDFMYJTSA-N
MW256.70 g/mol
LogP3.49
Rot. Bonds5

About (E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one

(E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one (PubChem CID 177204728) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is (E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one.

Molecular Properties

Compound Name(E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one
PubChem CID177204728
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name(E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one
SMILESCO[C@H](C/C=C/c1ccc(Cl)cc1F)C(C)=O
InChIInChI=1S/C13H14ClFO2/c1-9(16)13(17-2)5-3-4-10-6-7-11(14)8-12(10)15/h3-4,6-8,13H,5H2,1-2H3/b4-3+/t13-/m1/s1
InChIKeyDCILWXIXBJBQOM-ITDFMYJTSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
(E)-3-(4-chloro-2-fluorophenyl)-N-methylprop-2-en-1-amine
CID 114867476
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
(E,2S)-2-amino-5-(2,4-difluorophenyl)pent-4-enoic acid
CID 135033268
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
N-[3-(5-chloro-2-fluorophenyl)prop-2-enyl]acetamide
CID 169464994
methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate
CID 118875988
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725

Frequently Asked Questions

What is the IUPAC name of (E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one?
The IUPAC name of (E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one (CID 177204728) is (E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one.
What is the SMILES notation for (E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one?
The canonical SMILES for (E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one is CO[C@H](C/C=C/c1ccc(Cl)cc1F)C(C)=O.
What is the InChIKey of (E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one?
The InChIKey is DCILWXIXBJBQOM-ITDFMYJTSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-9(16)13(17-2)5-3-4-10-6-7-11(14)8-12(10)15/h3-4,6-8,13H,5H2,1-2H3/b4-3+/t13-/m1/s1.
What are the key properties of (E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one?
(E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one has a molecular weight of 256.70 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one is sourced from PubChem (CID 177204728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).