[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate

C18H18ClNO4 — CID 7765037

IUPAC[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C18H18ClNO4/c1-3-23-14-7-4-12(5-8-14)17(21)11(2)24-18(22)13-6-9-15(19)16(20)10-13/h4-11H,3,20H2,1-2H3/t11-/m1/s1
InChIKeyLWPIAKLANXHHPN-LLVKDONJSA-N
MW347.80 g/mol
LogP3.75
Rot. Bonds6

About [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (PubChem CID 7765037) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
PubChem CID7765037
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C18H18ClNO4/c1-3-23-14-7-4-12(5-8-14)17(21)11(2)24-18(22)13-6-9-15(19)16(20)10-13/h4-11H,3,20H2,1-2H3/t11-/m1/s1
InChIKeyLWPIAKLANXHHPN-LLVKDONJSA-N
XLogP3.75
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41235805
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7968106
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 9417245
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524474
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476756
2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
CID 83049782
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
N-(3-amino-4-chlorophenyl)-4-ethoxybenzamide
CID 18071163

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (CID 7765037) is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is CCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(N)c2)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The InChIKey is LWPIAKLANXHHPN-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-3-23-14-7-4-12(5-8-14)17(21)11(2)24-18(22)13-6-9-15(19)16(20)10-13/h4-11H,3,20H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate has a molecular weight of 347.80 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7765037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).