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

C24H25ClFNO4 — CID 155592083

IUPAC4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1CC(=O)C(c2c(Cl)cc(-c3ccc(F)cc3)cc2OC)C(=O)C1
InChIInChI=1S/C24H25ClFNO4/c1-4-27(5-2)24(30)16-11-19(28)23(20(29)12-16)22-18(25)10-15(13-21(22)31-3)14-6-8-17(26)9-7-14/h6-10,13,16,23H,4-5,11-12H2,1-3H3
InChIKeyYVDXZUBDJBSEDF-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.65
Rot. Bonds6

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

4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide (PubChem CID 155592083) has the molecular formula C24H25ClFNO4 and a molecular weight of 445.92 g/mol. Its IUPAC name is 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide
PubChem CID155592083
Molecular FormulaC24H25ClFNO4
Molecular Weight445.92 g/mol
Exact Mass445.15
IUPAC Name4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1CC(=O)C(c2c(Cl)cc(-c3ccc(F)cc3)cc2OC)C(=O)C1
InChIInChI=1S/C24H25ClFNO4/c1-4-27(5-2)24(30)16-11-19(28)23(20(29)12-16)22-18(25)10-15(13-21(22)31-3)14-6-8-17(26)9-7-14/h6-10,13,16,23H,4-5,11-12H2,1-3H3
InChIKeyYVDXZUBDJBSEDF-UHFFFAOYSA-N
XLogP4.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.65
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-diethyl-3,5-dioxocyclohexane-1-carboxamide?
The IUPAC name of 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide (CID 155592083) is 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide is CCN(CC)C(=O)C1CC(=O)C(c2c(Cl)cc(-c3ccc(F)cc3)cc2OC)C(=O)C1.
What is the InChIKey of 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide?
The InChIKey is YVDXZUBDJBSEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFNO4/c1-4-27(5-2)24(30)16-11-19(28)23(20(29)12-16)22-18(25)10-15(13-21(22)31-3)14-6-8-17(26)9-7-14/h6-10,13,16,23H,4-5,11-12H2,1-3H3.
What are the key properties of 4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide?
4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide has a molecular weight of 445.92 g/mol, XLogP of 4.65, 6 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-diethyl-3,5-dioxocyclohexane-1-carboxamide is sourced from PubChem (CID 155592083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).