[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate

C19H20ClNO6 — CID 2479720

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H20ClNO6/c1-11(18(22)21-13-7-5-6-12(20)8-13)27-19(23)14-9-16(25-3)17(26-4)10-15(14)24-2/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeyPCHANUMOSNSNID-NSHDSACASA-N
MW393.82 g/mol
LogP3.55
Rot. Bonds7

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate (PubChem CID 2479720) has the molecular formula C19H20ClNO6 and a molecular weight of 393.82 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
PubChem CID2479720
Molecular FormulaC19H20ClNO6
Molecular Weight393.82 g/mol
Exact Mass393.10
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H20ClNO6/c1-11(18(22)21-13-7-5-6-12(20)8-13)27-19(23)14-9-16(25-3)17(26-4)10-15(14)24-2/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeyPCHANUMOSNSNID-NSHDSACASA-N
XLogP3.55
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7486872
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566263
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738388
[(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
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999720
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2515263
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825887
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566183
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 55393655

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate (CID 2479720) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1OC.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The InChIKey is PCHANUMOSNSNID-NSHDSACASA-N. The full InChI is InChI=1S/C19H20ClNO6/c1-11(18(22)21-13-7-5-6-12(20)8-13)27-19(23)14-9-16(25-3)17(26-4)10-15(14)24-2/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate has a molecular weight of 393.82 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2479720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).