ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate

C16H16ClFO4 — CID 118351409

IUPACethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate
SMILESCCOC(=O)C1(F)CC(c2ccc(Cl)cc2)C=C(C(C)=O)O1
InChIInChI=1S/C16H16ClFO4/c1-3-21-15(20)16(18)9-12(8-14(22-16)10(2)19)11-4-6-13(17)7-5-11/h4-8,12H,3,9H2,1-2H3
InChIKeyMNHWZQKONUMXJA-UHFFFAOYSA-N
MW326.75 g/mol
LogP3.55
Rot. Bonds4

About ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate

ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate (PubChem CID 118351409) has the molecular formula C16H16ClFO4 and a molecular weight of 326.75 g/mol. Its IUPAC name is ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate
PubChem CID118351409
Molecular FormulaC16H16ClFO4
Molecular Weight326.75 g/mol
Exact Mass326.07
IUPAC Nameethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate
SMILESCCOC(=O)C1(F)CC(c2ccc(Cl)cc2)C=C(C(C)=O)O1
InChIInChI=1S/C16H16ClFO4/c1-3-21-15(20)16(18)9-12(8-14(22-16)10(2)19)11-4-6-13(17)7-5-11/h4-8,12H,3,9H2,1-2H3
InChIKeyMNHWZQKONUMXJA-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-carboxylate
CID 44322730
Ethyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 13201328
Ethyl 2-[3-(4-chlorophenyl)propyl]-3,3-dimethyloxirane-2-carboxylate
CID 12932133
Ethyl 2-[3-(4-chlorophenyl)propyl]-1-oxaspiro[2.5]octane-2-carboxylate
CID 12932135
Sodium 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylcyclohexyl)oxypropanoate
CID 44362731
Ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907005
Ethyl 6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 129885355
(2-Oxocyclohexyl) 4-(4-chlorophenyl)-4-oxobutanoate
CID 3632242
ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate
CID 134950110
[5-(4-Chlorophenyl)-3-oxocyclohexen-1-yl] acetate
CID 2806100
(6S)-6-[(4-chlorophenyl)methyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102284595
Ethyl 4-(4-chlorophenyl)-3-methyl-2,4-dioxobutanoate
CID 5051380

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate?
The IUPAC name of ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate (CID 118351409) is ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate?
The canonical SMILES for ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate is CCOC(=O)C1(F)CC(c2ccc(Cl)cc2)C=C(C(C)=O)O1.
What is the InChIKey of ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate?
The InChIKey is MNHWZQKONUMXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFO4/c1-3-21-15(20)16(18)9-12(8-14(22-16)10(2)19)11-4-6-13(17)7-5-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate?
ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate has a molecular weight of 326.75 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate is sourced from PubChem (CID 118351409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).