4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide

C23H23ClFNO4 — CID 155592040

IUPAC4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide
SMILESCOc1cc(-c2ccc(F)cc2)cc(Cl)c1C1C(=O)CC(C)(C(=O)N(C)C)CC1=O
InChIInChI=1S/C23H23ClFNO4/c1-23(22(29)26(2)3)11-17(27)21(18(28)12-23)20-16(24)9-14(10-19(20)30-4)13-5-7-15(25)8-6-13/h5-10,21H,11-12H2,1-4H3
InChIKeyKJGQWGSPYRCADW-UHFFFAOYSA-N
MW431.89 g/mol
LogP4.26
Rot. Bonds4

About 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide

4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide (PubChem CID 155592040) has the molecular formula C23H23ClFNO4 and a molecular weight of 431.89 g/mol. Its IUPAC name is 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide
PubChem CID155592040
Molecular FormulaC23H23ClFNO4
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC Name4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide
SMILESCOc1cc(-c2ccc(F)cc2)cc(Cl)c1C1C(=O)CC(C)(C(=O)N(C)C)CC1=O
InChIInChI=1S/C23H23ClFNO4/c1-23(22(29)26(2)3)11-17(27)21(18(28)12-23)20-16(24)9-14(10-19(20)30-4)13-5-7-15(25)8-6-13/h5-10,21H,11-12H2,1-4H3
InChIKeyKJGQWGSPYRCADW-UHFFFAOYSA-N
XLogP4.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide?
The IUPAC name of 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide (CID 155592040) is 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide is COc1cc(-c2ccc(F)cc2)cc(Cl)c1C1C(=O)CC(C)(C(=O)N(C)C)CC1=O.
What is the InChIKey of 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide?
The InChIKey is KJGQWGSPYRCADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO4/c1-23(22(29)26(2)3)11-17(27)21(18(28)12-23)20-16(24)9-14(10-19(20)30-4)13-5-7-15(25)8-6-13/h5-10,21H,11-12H2,1-4H3.
What are the key properties of 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide?
4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide has a molecular weight of 431.89 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide is sourced from PubChem (CID 155592040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).