[1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate

C22H20ClNO3 — CID 21156506

IUPAC[1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate
SMILESCCC(=O)C(N)(c1ccc(Cl)cc1)c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C22H20ClNO3/c1-3-20(26)22(24,16-9-11-17(23)12-10-16)21-18-7-5-4-6-15(18)8-13-19(21)27-14(2)25/h4-13H,3,24H2,1-2H3
InChIKeyRFMDCVNSWNXGQL-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.60
Rot. Bonds5

About [1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate

[1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate (PubChem CID 21156506) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is [1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate
PubChem CID21156506
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name[1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate
SMILESCCC(=O)C(N)(c1ccc(Cl)cc1)c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C22H20ClNO3/c1-3-20(26)22(24,16-9-11-17(23)12-10-16)21-18-7-5-4-6-15(18)8-13-19(21)27-14(2)25/h4-13H,3,24H2,1-2H3
InChIKeyRFMDCVNSWNXGQL-UHFFFAOYSA-N
XLogP4.60
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-formylnaphthalen-2-yl) acetate
CID 2063426
[1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate
CID 14907783
ethyl acetate;phenanthrene
CID 160726264
(2-acetyloxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 150370008
2-(4-chlorophenyl)butan-2-yl acetate
CID 177419168
2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane
CID 142045828
[1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate
CID 10625421
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
[1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 92712995
2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
CID 21237084
(1-amino-2-oxo-1-phenylbutyl) hypochlorite
CID 151805316

Frequently Asked Questions

What is the IUPAC name of [1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate?
The IUPAC name of [1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate (CID 21156506) is [1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate?
The canonical SMILES for [1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate is CCC(=O)C(N)(c1ccc(Cl)cc1)c1c(OC(C)=O)ccc2ccccc12.
What is the InChIKey of [1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate?
The InChIKey is RFMDCVNSWNXGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c1-3-20(26)22(24,16-9-11-17(23)12-10-16)21-18-7-5-4-6-15(18)8-13-19(21)27-14(2)25/h4-13H,3,24H2,1-2H3.
What are the key properties of [1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate?
[1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate has a molecular weight of 381.86 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 21156506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).