[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate

C25H32ClNO4 — CID 2344672

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C25H32ClNO4/c1-15-9-20(21(30-8)13-19(15)26)27-22(28)14-31-23(29)16-10-17(24(2,3)4)12-18(11-16)25(5,6)7/h9-13H,14H2,1-8H3,(H,27,28)
InChIKeyKEWPFEZLBVHNFC-UHFFFAOYSA-N
MW445.99 g/mol
LogP6.05
Rot. Bonds5

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate (PubChem CID 2344672) has the molecular formula C25H32ClNO4 and a molecular weight of 445.99 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
PubChem CID2344672
Molecular FormulaC25H32ClNO4
Molecular Weight445.99 g/mol
Exact Mass445.20
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C25H32ClNO4/c1-15-9-20(21(30-8)13-19(15)26)27-22(28)14-31-23(29)16-10-17(24(2,3)4)12-18(11-16)25(5,6)7/h9-13H,14H2,1-8H3,(H,27,28)
InChIKeyKEWPFEZLBVHNFC-UHFFFAOYSA-N
XLogP6.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate with MolForge

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Related Compounds

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate
CID 42984985
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604853
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2632423
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 23773445
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2636872
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 41161591
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30558416
[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2336459
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23931648
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 41173659
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 42089866

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate (CID 2344672) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The InChIKey is KEWPFEZLBVHNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO4/c1-15-9-20(21(30-8)13-19(15)26)27-22(28)14-31-23(29)16-10-17(24(2,3)4)12-18(11-16)25(5,6)7/h9-13H,14H2,1-8H3,(H,27,28).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate has a molecular weight of 445.99 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate is sourced from PubChem (CID 2344672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).