[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate

C18H18ClNO5 — CID 8888809

IUPAC[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2O)cc1
InChIInChI=1S/C18H18ClNO5/c1-3-24-14-7-5-13(6-8-14)20-17(22)11(2)25-18(23)15-9-4-12(19)10-16(15)21/h4-11,21H,3H2,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyAXHSAOUDMYUSKR-NSHDSACASA-N
MW363.80 g/mol
LogP3.63
Rot. Bonds6

About [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate (PubChem CID 8888809) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
PubChem CID8888809
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2O)cc1
InChIInChI=1S/C18H18ClNO5/c1-3-24-14-7-5-13(6-8-14)20-17(22)11(2)25-18(23)15-9-4-12(19)10-16(15)21/h4-11,21H,3H2,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyAXHSAOUDMYUSKR-NSHDSACASA-N
XLogP3.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 55417484
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 55325734
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751650
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567381
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000063
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616935
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735716
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735714

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate (CID 8888809) is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate is CCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2O)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The InChIKey is AXHSAOUDMYUSKR-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-3-24-14-7-5-13(6-8-14)20-17(22)11(2)25-18(23)15-9-4-12(19)10-16(15)21/h4-11,21H,3H2,1-2H3,(H,20,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate has a molecular weight of 363.80 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 8888809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).