(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate

C22H20ClNO3 — CID 57173008

IUPAC(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC(Cc1ccc2ccccc2c1)C(=O)CCl
InChIInChI=1S/C22H20ClNO3/c23-14-20(25)21(27-22(26)24-15-16-6-2-1-3-7-16)13-17-10-11-18-8-4-5-9-19(18)12-17/h1-12,21H,13-15H2,(H,24,26)
InChIKeyXWWFOZZLNMLZAR-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.49
Rot. Bonds7

About (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate

(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate (PubChem CID 57173008) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate.

Molecular Properties

Compound Name(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate
PubChem CID57173008
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC(Cc1ccc2ccccc2c1)C(=O)CCl
InChIInChI=1S/C22H20ClNO3/c23-14-20(25)21(27-22(26)24-15-16-6-2-1-3-7-16)13-17-10-11-18-8-4-5-9-19(18)12-17/h1-12,21H,13-15H2,(H,24,26)
InChIKeyXWWFOZZLNMLZAR-UHFFFAOYSA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid
CID 19032004
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
benzyl (2R)-3-naphthalen-2-yl-2-(2-naphthalen-2-ylacetyl)oxypropanoate
CID 153297044
N-(naphthalen-2-ylmethyl)benzamide
CID 47161333
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 69487120
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate
CID 175581620
(2R)-2-(3,4-dichlorobenzoyl)oxy-3-naphthalen-2-ylpropanoic acid
CID 153297041
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
N-[[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]methyl]-2-naphthalen-2-ylacetamide
CID 154874968
(4-bromo-3-oxobutan-2-yl) N-benzylcarbamate
CID 123160195
(2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid
CID 152927678

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate?
The IUPAC name of (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate (CID 57173008) is (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate.
What is the SMILES notation for (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate?
The canonical SMILES for (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate is O=C(NCc1ccccc1)OC(Cc1ccc2ccccc2c1)C(=O)CCl.
What is the InChIKey of (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate?
The InChIKey is XWWFOZZLNMLZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c23-14-20(25)21(27-22(26)24-15-16-6-2-1-3-7-16)13-17-10-11-18-8-4-5-9-19(18)12-17/h1-12,21H,13-15H2,(H,24,26).
What are the key properties of (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate?
(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate has a molecular weight of 381.86 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate is sourced from PubChem (CID 57173008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).