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

C16H16ClNO3 — CID 18370132

IUPACethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
SMILESCCOC(=O)/C(CCc1ccc2ccccc2c1Cl)=N/O
InChIInChI=1S/C16H16ClNO3/c1-2-21-16(19)14(18-20)10-9-12-8-7-11-5-3-4-6-13(11)15(12)17/h3-8,20H,2,9-10H2,1H3/b18-14+
InChIKeyJRUUVLHLFNSPJD-NBVRZTHBSA-N
MW305.76 g/mol
LogP3.82
Rot. Bonds5

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

ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate (PubChem CID 18370132) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate.

Molecular Properties

Compound Nameethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
PubChem CID18370132
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Nameethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
SMILESCCOC(=O)/C(CCc1ccc2ccccc2c1Cl)=N/O
InChIInChI=1S/C16H16ClNO3/c1-2-21-16(19)14(18-20)10-9-12-8-7-11-5-3-4-6-13(11)15(12)17/h3-8,20H,2,9-10H2,1H3/b18-14+
InChIKeyJRUUVLHLFNSPJD-NBVRZTHBSA-N
XLogP3.82
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate?
The IUPAC name of ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate (CID 18370132) is ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate.
What is the SMILES notation for ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate?
The canonical SMILES for ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate is CCOC(=O)/C(CCc1ccc2ccccc2c1Cl)=N/O.
What is the InChIKey of ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate?
The InChIKey is JRUUVLHLFNSPJD-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-2-21-16(19)14(18-20)10-9-12-8-7-11-5-3-4-6-13(11)15(12)17/h3-8,20H,2,9-10H2,1H3/b18-14+.
What are the key properties of ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate?
ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate has a molecular weight of 305.76 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate is sourced from PubChem (CID 18370132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).