benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate

C21H18ClNO3 — CID 18370333

IUPACbenzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
SMILESO=C(OCc1ccccc1)/C(CCc1ccc2ccccc2c1Cl)=N/O
InChIInChI=1S/C21H18ClNO3/c22-20-17(11-10-16-8-4-5-9-18(16)20)12-13-19(23-25)21(24)26-14-15-6-2-1-3-7-15/h1-11,25H,12-14H2/b23-19+
InChIKeyAAXFBTLAOVRIIF-FCDQGJHFSA-N
MW367.83 g/mol
LogP5.00
Rot. Bonds6

About benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate

benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate (PubChem CID 18370333) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate.

Molecular Properties

Compound Namebenzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
PubChem CID18370333
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Namebenzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
SMILESO=C(OCc1ccccc1)/C(CCc1ccc2ccccc2c1Cl)=N/O
InChIInChI=1S/C21H18ClNO3/c22-20-17(11-10-16-8-4-5-9-18(16)20)12-13-19(23-25)21(24)26-14-15-6-2-1-3-7-15/h1-11,25H,12-14H2/b23-19+
InChIKeyAAXFBTLAOVRIIF-FCDQGJHFSA-N
XLogP5.00
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
CID 18370132
benzyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
CID 73432758
dibenzyl (2E)-2-hydroxyiminopentanedioate
CID 46183552
benzyl 7-chloro-2-hydroxyiminoheptanoate
CID 73432719
benzyl 2-chloro-2-hydroxyiminoacetate
CID 6823766
methyl 2-hydroxyimino-4-(1-nitronaphthalen-2-yl)butanoate
CID 73432749
benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate
CID 18370746
benzyl 5-cyclohexyl-2-hydroxyiminopentanoate
CID 73432788
benzyl 2-chloro-2-oxoacetate
CID 11019858
benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate
CID 18370167
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
(1-chloronaphthalen-2-yl)methanamine
CID 22286820

Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate?
The IUPAC name of benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate (CID 18370333) is benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate.
What is the SMILES notation for benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate?
The canonical SMILES for benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate is O=C(OCc1ccccc1)/C(CCc1ccc2ccccc2c1Cl)=N/O.
What is the InChIKey of benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate?
The InChIKey is AAXFBTLAOVRIIF-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H18ClNO3/c22-20-17(11-10-16-8-4-5-9-18(16)20)12-13-19(23-25)21(24)26-14-15-6-2-1-3-7-15/h1-11,25H,12-14H2/b23-19+.
What are the key properties of benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate?
benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate has a molecular weight of 367.83 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate is sourced from PubChem (CID 18370333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).