[6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate

C25H23FO4 — CID 134426686

IUPAC[6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate
SMILESCC#Cc1cc(F)c(C2=C(OC(=O)c3ccccc3)C(CC)CCC2=O)c(OC)c1
InChIInChI=1S/C25H23FO4/c1-4-9-16-14-19(26)22(21(15-16)29-3)23-20(27)13-12-17(5-2)24(23)30-25(28)18-10-7-6-8-11-18/h6-8,10-11,14-15,17H,5,12-13H2,1-3H3
InChIKeyNXEUNXHRWMBSGD-UHFFFAOYSA-N
MW406.45 g/mol
LogP5.16
Rot. Bonds5

About [6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate

[6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate (PubChem CID 134426686) has the molecular formula C25H23FO4 and a molecular weight of 406.45 g/mol. Its IUPAC name is [6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate.

Molecular Properties

Compound Name[6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate
PubChem CID134426686
Molecular FormulaC25H23FO4
Molecular Weight406.45 g/mol
Exact Mass406.16
IUPAC Name[6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate
SMILESCC#Cc1cc(F)c(C2=C(OC(=O)c3ccccc3)C(CC)CCC2=O)c(OC)c1
InChIInChI=1S/C25H23FO4/c1-4-9-16-14-19(26)22(21(15-16)29-3)23-20(27)13-12-17(5-2)24(23)30-25(28)18-10-7-6-8-11-18/h6-8,10-11,14-15,17H,5,12-13H2,1-3H3
InChIKeyNXEUNXHRWMBSGD-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one
CID 146589408
[2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate
CID 118546573
(5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate
CID 45117773
3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one
CID 123386590
methyl 4-(4-benzoyloxy-3-methoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846253
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one
CID 90239181
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
(2-ethyl-6-oxocyclohexen-1-yl) benzoate
CID 86026938
(6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl) benzoate
CID 102378898
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
[(9R,10R)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 162898758

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate?
The IUPAC name of [6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate (CID 134426686) is [6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate.
What is the SMILES notation for [6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate?
The canonical SMILES for [6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate is CC#Cc1cc(F)c(C2=C(OC(=O)c3ccccc3)C(CC)CCC2=O)c(OC)c1.
What is the InChIKey of [6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate?
The InChIKey is NXEUNXHRWMBSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO4/c1-4-9-16-14-19(26)22(21(15-16)29-3)23-20(27)13-12-17(5-2)24(23)30-25(28)18-10-7-6-8-11-18/h6-8,10-11,14-15,17H,5,12-13H2,1-3H3.
What are the key properties of [6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate?
[6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate has a molecular weight of 406.45 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate is sourced from PubChem (CID 134426686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).