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

C23H20ClFO3 — CID 70670348

IUPAC4-[5-(5-chloro-2-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(-c3cc(Cl)ccc3F)ccc2CC)=C1O
InChIInChI=1S/C23H20ClFO3/c1-5-13-6-7-14(16-11-15(24)8-9-18(16)25)10-17(13)19-20(26)12(2)21(27)23(3,4)22(19)28/h6-11,26H,2,5H2,1,3-4H3
InChIKeyLDEWFRMTQLJCQB-UHFFFAOYSA-N
MW398.86 g/mol
LogP5.71
Rot. Bonds3

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

4-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione (PubChem CID 70670348) has the molecular formula C23H20ClFO3 and a molecular weight of 398.86 g/mol. Its IUPAC name is 4-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione
PubChem CID70670348
Molecular FormulaC23H20ClFO3
Molecular Weight398.86 g/mol
Exact Mass398.11
IUPAC Name4-[5-(5-chloro-2-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(-c3cc(Cl)ccc3F)ccc2CC)=C1O
InChIInChI=1S/C23H20ClFO3/c1-5-13-6-7-14(16-11-15(24)8-9-18(16)25)10-17(13)19-20(26)12(2)21(27)23(3,4)22(19)28/h6-11,26H,2,5H2,1,3-4H3
InChIKeyLDEWFRMTQLJCQB-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione?
The IUPAC name of 4-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione (CID 70670348) is 4-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-[5-(5-chloro-2-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(-c3cc(Cl)ccc3F)ccc2CC)=C1O.
What is the InChIKey of 4-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione?
The InChIKey is LDEWFRMTQLJCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFO3/c1-5-13-6-7-14(16-11-15(24)8-9-18(16)25)10-17(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-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione?
4-[5-(5-chloro-2-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-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione is sourced from PubChem (CID 70670348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).