benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate

C22H19NO4 — CID 54555234

IUPACbenzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate
SMILESO=CC(CC(=O)c1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H19NO4/c24-14-20(23-22(26)27-15-16-6-2-1-3-7-16)13-21(25)19-11-10-17-8-4-5-9-18(17)12-19/h1-12,14,20H,13,15H2,(H,23,26)
InChIKeyKPYWMWRUYJWXRM-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.91
Rot. Bonds7

About benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate

benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate (PubChem CID 54555234) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate
PubChem CID54555234
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namebenzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate
SMILESO=CC(CC(=O)c1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H19NO4/c24-14-20(23-22(26)27-15-16-6-2-1-3-7-16)13-21(25)19-11-10-17-8-4-5-9-18(17)12-19/h1-12,14,20H,13,15H2,(H,23,26)
InChIKeyKPYWMWRUYJWXRM-UHFFFAOYSA-N
XLogP3.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
benzyl N-[(2R)-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl]carbamate
CID 89155610
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
benzyl 2-naphthalen-2-yl-2-oxoacetate
CID 18370584
benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate
CID 54196079
4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819657
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 71433377
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl N-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate
CID 12000243

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate?
The IUPAC name of benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate (CID 54555234) is benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate?
The canonical SMILES for benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate is O=CC(CC(=O)c1ccc2ccccc2c1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate?
The InChIKey is KPYWMWRUYJWXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c24-14-20(23-22(26)27-15-16-6-2-1-3-7-16)13-21(25)19-11-10-17-8-4-5-9-18(17)12-19/h1-12,14,20H,13,15H2,(H,23,26).
What are the key properties of benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate?
benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate has a molecular weight of 361.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-naphthalen-2-yl-1,4-dioxobutan-2-yl)carbamate is sourced from PubChem (CID 54555234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).