[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate

C25H24ClNO6 — CID 42978003

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1cc(Cl)c(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C25H24ClNO6/c1-15-10-11-20(30-2)19(12-15)27-24(28)22(16-8-6-5-7-9-16)33-25(29)17-13-18(26)23(32-4)21(14-17)31-3/h5-14,22H,1-4H3,(H,27,28)
InChIKeyLKJWMEHOTOIVIY-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.21
Rot. Bonds8

About [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate

[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 42978003) has the molecular formula C25H24ClNO6 and a molecular weight of 469.92 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID42978003
Molecular FormulaC25H24ClNO6
Molecular Weight469.92 g/mol
Exact Mass469.13
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1cc(Cl)c(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C25H24ClNO6/c1-15-10-11-20(30-2)19(12-15)27-24(28)22(16-8-6-5-7-9-16)33-25(29)17-13-18(26)23(32-4)21(14-17)31-3/h5-14,22H,1-4H3,(H,27,28)
InChIKeyLKJWMEHOTOIVIY-UHFFFAOYSA-N
XLogP5.21
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate with MolForge

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Related Compounds

[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791749
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate
CID 2665441
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate
CID 7667717
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 4803801
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502430
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-4-methylbenzoate
CID 42966348
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-aminopyrazine-2-carboxylate
CID 46675416
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 3600454
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methylbenzoyl)benzoate
CID 3518860
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579975

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate (CID 42978003) is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate is COc1ccc(C)cc1NC(=O)C(OC(=O)c1cc(Cl)c(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is LKJWMEHOTOIVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO6/c1-15-10-11-20(30-2)19(12-15)27-24(28)22(16-8-6-5-7-9-16)33-25(29)17-13-18(26)23(32-4)21(14-17)31-3/h5-14,22H,1-4H3,(H,27,28).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 469.92 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 42978003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).