benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate

C23H21ClO3 — CID 18370167

IUPACbenzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate
SMILESCC(=O)C(C(=O)OCc1ccccc1)C(C)c1ccc2ccccc2c1Cl
InChIInChI=1S/C23H21ClO3/c1-15(19-13-12-18-10-6-7-11-20(18)22(19)24)21(16(2)25)23(26)27-14-17-8-4-3-5-9-17/h3-13,15,21H,14H2,1-2H3
InChIKeyLDTFQCXMIWAWAR-UHFFFAOYSA-N
MW380.87 g/mol
LogP5.55
Rot. Bonds6

About benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate

benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate (PubChem CID 18370167) has the molecular formula C23H21ClO3 and a molecular weight of 380.87 g/mol. Its IUPAC name is benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate.

Molecular Properties

Compound Namebenzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate
PubChem CID18370167
Molecular FormulaC23H21ClO3
Molecular Weight380.87 g/mol
Exact Mass380.12
IUPAC Namebenzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate
SMILESCC(=O)C(C(=O)OCc1ccccc1)C(C)c1ccc2ccccc2c1Cl
InChIInChI=1S/C23H21ClO3/c1-15(19-13-12-18-10-6-7-11-20(18)22(19)24)21(16(2)25)23(26)27-14-17-8-4-3-5-9-17/h3-13,15,21H,14H2,1-2H3
InChIKeyLDTFQCXMIWAWAR-UHFFFAOYSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.87
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate
CID 18370526
dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate
CID 134117449
benzyl 2-chloro-3-oxobutanoate
CID 10922235
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl acetate
CID 8785
benzyl (3R)-3-naphthalen-1-ylbutanoate
CID 170621952
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
CID 22843274
2-amino-2-(1-chloronaphthalen-2-yl)acetyl chloride
CID 54435704
benzyl acetate;carbamic acid
CID 159542161

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate?
The IUPAC name of benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate (CID 18370167) is benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate.
What is the SMILES notation for benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate?
The canonical SMILES for benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate is CC(=O)C(C(=O)OCc1ccccc1)C(C)c1ccc2ccccc2c1Cl.
What is the InChIKey of benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate?
The InChIKey is LDTFQCXMIWAWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO3/c1-15(19-13-12-18-10-6-7-11-20(18)22(19)24)21(16(2)25)23(26)27-14-17-8-4-3-5-9-17/h3-13,15,21H,14H2,1-2H3.
What are the key properties of benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate?
benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate has a molecular weight of 380.87 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate is sourced from PubChem (CID 18370167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).