[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate

C18H18ClNO5 — CID 7486872

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H18ClNO5/c1-11(17(21)20-13-6-4-5-12(19)9-13)25-18(22)15-10-14(23-2)7-8-16(15)24-3/h4-11H,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyBRKFNJNYSDWCKY-NSHDSACASA-N
MW363.80 g/mol
LogP3.54
Rot. Bonds6

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate (PubChem CID 7486872) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
PubChem CID7486872
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H18ClNO5/c1-11(17(21)20-13-6-4-5-12(19)9-13)25-18(22)15-10-14(23-2)7-8-16(15)24-3/h4-11H,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyBRKFNJNYSDWCKY-NSHDSACASA-N
XLogP3.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738388
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561093
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate
CID 7705042
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604191
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561155
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235578
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 2411112
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999720

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate (CID 7486872) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate is COc1ccc(OC)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
The InChIKey is BRKFNJNYSDWCKY-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-11(17(21)20-13-6-4-5-12(19)9-13)25-18(22)15-10-14(23-2)7-8-16(15)24-3/h4-11H,1-3H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate has a molecular weight of 363.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate is sourced from PubChem (CID 7486872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).