[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate

C22H18ClNO5 — CID 7789747

IUPAC[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
SMILESCOc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(O)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H18ClNO5/c1-28-19-11-10-16(13-18(19)23)24-21(26)20(14-6-3-2-4-7-14)29-22(27)15-8-5-9-17(25)12-15/h2-13,20,25H,1H3,(H,24,26)/t20-/m0/s1
InChIKeyWHJQJHYPYYTHRG-FQEVSTJZSA-N
MW411.84 g/mol
LogP4.59
Rot. Bonds6

About [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate

[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate (PubChem CID 7789747) has the molecular formula C22H18ClNO5 and a molecular weight of 411.84 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
PubChem CID7789747
Molecular FormulaC22H18ClNO5
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Name[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
SMILESCOc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(O)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H18ClNO5/c1-28-19-11-10-16(13-18(19)23)24-21(26)20(14-6-3-2-4-7-14)29-22(27)15-8-5-9-17(25)12-15/h2-13,20,25H,1H3,(H,24,26)/t20-/m0/s1
InChIKeyWHJQJHYPYYTHRG-FQEVSTJZSA-N
XLogP4.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 55359068
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789739
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631542
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 4783463
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774236
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 2396231
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
CID 2417094
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 2411199
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083767
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate?
The IUPAC name of [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate (CID 7789747) is [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate.
What is the SMILES notation for [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate?
The canonical SMILES for [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate is COc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(O)c2)c2ccccc2)cc1Cl.
What is the InChIKey of [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate?
The InChIKey is WHJQJHYPYYTHRG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18ClNO5/c1-28-19-11-10-16(13-18(19)23)24-21(26)20(14-6-3-2-4-7-14)29-22(27)15-8-5-9-17(25)12-15/h2-13,20,25H,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate?
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate has a molecular weight of 411.84 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate is sourced from PubChem (CID 7789747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).