N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine

C17H16ClNO3 — CID 799493

IUPACN-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine
SMILESCC(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=NO
InChIInChI=1S/C17H16ClNO3/c1-10(19-20)3-6-16-17(15-7-4-11(2)21-15)13-9-12(18)5-8-14(13)22-16/h4-5,7-9,20H,3,6H2,1-2H3
InChIKeyQTDZSUZTZNHIEH-UHFFFAOYSA-N
MW317.77 g/mol
LogP5.44
Rot. Bonds4

About N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine

N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine (PubChem CID 799493) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine
PubChem CID799493
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC NameN-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine
SMILESCC(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=NO
InChIInChI=1S/C17H16ClNO3/c1-10(19-20)3-6-16-17(15-7-4-11(2)21-15)13-9-12(18)5-8-14(13)22-16/h4-5,7-9,20H,3,6H2,1-2H3
InChIKeyQTDZSUZTZNHIEH-UHFFFAOYSA-N
XLogP5.44
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.77
LogP ≤ 55.44
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 N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
The IUPAC name of N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine (CID 799493) is N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine is CC(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=NO.
What is the InChIKey of N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
The InChIKey is QTDZSUZTZNHIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-10(19-20)3-6-16-17(15-7-4-11(2)21-15)13-9-12(18)5-8-14(13)22-16/h4-5,7-9,20H,3,6H2,1-2H3.
What are the key properties of N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine has a molecular weight of 317.77 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 799493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).