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

C24H22ClNO5 — CID 2083767

IUPAC[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)c1
InChIInChI=1S/C24H22ClNO5/c1-15-9-10-18(13-21(15)25)26-23(27)22(16-7-5-4-6-8-16)31-24(28)17-11-19(29-2)14-20(12-17)30-3/h4-14,22H,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyRLXAZRYTLRKKIR-QFIPXVFZSA-N
MW439.90 g/mol
LogP5.20
Rot. Bonds7

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

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate (PubChem CID 2083767) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
PubChem CID2083767
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)c1
InChIInChI=1S/C24H22ClNO5/c1-15-9-10-18(13-21(15)25)26-23(27)22(16-7-5-4-6-8-16)31-24(28)17-11-19(29-2)14-20(12-17)30-3/h4-14,22H,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyRLXAZRYTLRKKIR-QFIPXVFZSA-N
XLogP5.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 26916536
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 2427062
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate
CID 55497579
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 55359068
(2-oxo-1,2-diphenylethyl) 3,5-dimethoxybenzoate
CID 23855920
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 4-acetamidobenzoate
CID 46644627
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789747

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate (CID 2083767) is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)O[C@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate?
The InChIKey is RLXAZRYTLRKKIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-15-9-10-18(13-21(15)25)26-23(27)22(16-7-5-4-6-8-16)31-24(28)17-11-19(29-2)14-20(12-17)30-3/h4-14,22H,1-3H3,(H,26,27)/t22-/m0/s1.
What are the key properties of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate?
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate has a molecular weight of 439.90 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 2083767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).