benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate

C19H16ClNO4 — CID 67176563

IUPACbenzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate
SMILESCC(C)(/N=C1\OC(=O)c2cccc(Cl)c21)C(=O)OCc1ccccc1
InChIInChI=1S/C19H16ClNO4/c1-19(2,18(23)24-11-12-7-4-3-5-8-12)21-16-15-13(17(22)25-16)9-6-10-14(15)20/h3-10H,11H2,1-2H3/b21-16-
InChIKeyLUFQOMKBFAJGSM-PGMHBOJBSA-N
MW357.79 g/mol
LogP3.78
Rot. Bonds4

About benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate

benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate (PubChem CID 67176563) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate
PubChem CID67176563
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Namebenzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate
SMILESCC(C)(/N=C1\OC(=O)c2cccc(Cl)c21)C(=O)OCc1ccccc1
InChIInChI=1S/C19H16ClNO4/c1-19(2,18(23)24-11-12-7-4-3-5-8-12)21-16-15-13(17(22)25-16)9-6-10-14(15)20/h3-10H,11H2,1-2H3/b21-16-
InChIKeyLUFQOMKBFAJGSM-PGMHBOJBSA-N
XLogP3.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate?
The IUPAC name of benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate (CID 67176563) is benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate is CC(C)(/N=C1\OC(=O)c2cccc(Cl)c21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate?
The InChIKey is LUFQOMKBFAJGSM-PGMHBOJBSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-19(2,18(23)24-11-12-7-4-3-5-8-12)21-16-15-13(17(22)25-16)9-6-10-14(15)20/h3-10H,11H2,1-2H3/b21-16-.
What are the key properties of benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate?
benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate has a molecular weight of 357.79 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(7-chloro-3-oxo-2-benzofuran-1-ylidene)amino]-2-methylpropanoate is sourced from PubChem (CID 67176563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).