4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione

C23H20ClFO3 — CID 70670340

IUPAC4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione
SMILESC=C1C(=O)C(C)(C)C(=O)C(c2cc(-c3ccc(Cl)c(F)c3)ccc2CC)=C1O
InChIInChI=1S/C23H20ClFO3/c1-5-13-6-7-14(15-8-9-17(24)18(25)11-15)10-16(13)19-20(26)12(2)21(27)23(3,4)22(19)28/h6-11,26H,2,5H2,1,3-4H3
InChIKeyGEXOGOBKXXUUEA-UHFFFAOYSA-N
MW398.86 g/mol
LogP5.71
Rot. Bonds3

About 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione

4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione (PubChem CID 70670340) has the molecular formula C23H20ClFO3 and a molecular weight of 398.86 g/mol. Its IUPAC name is 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione
PubChem CID70670340
Molecular FormulaC23H20ClFO3
Molecular Weight398.86 g/mol
Exact Mass398.11
IUPAC Name4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione
SMILESC=C1C(=O)C(C)(C)C(=O)C(c2cc(-c3ccc(Cl)c(F)c3)ccc2CC)=C1O
InChIInChI=1S/C23H20ClFO3/c1-5-13-6-7-14(15-8-9-17(24)18(25)11-15)10-16(13)19-20(26)12(2)21(27)23(3,4)22(19)28/h6-11,26H,2,5H2,1,3-4H3
InChIKeyGEXOGOBKXXUUEA-UHFFFAOYSA-N
XLogP5.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.86
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione
CID 70670348
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 66684349
4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515912
(1S,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 70670108
4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515774
4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515708
2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061103
2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile
CID 58515890
2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061160
4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515677
4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515681
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123294870

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione?
The IUPAC name of 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione (CID 70670340) is 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione is C=C1C(=O)C(C)(C)C(=O)C(c2cc(-c3ccc(Cl)c(F)c3)ccc2CC)=C1O.
What is the InChIKey of 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione?
The InChIKey is GEXOGOBKXXUUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFO3/c1-5-13-6-7-14(15-8-9-17(24)18(25)11-15)10-16(13)19-20(26)12(2)21(27)23(3,4)22(19)28/h6-11,26H,2,5H2,1,3-4H3.
What are the key properties of 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione?
4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione has a molecular weight of 398.86 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione is sourced from PubChem (CID 70670340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).