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

C17H16ClNO3 — CID 5341704

IUPAC(NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine
SMILESC/C(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=N\O
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/b19-10+
InChIKeyQTDZSUZTZNHIEH-VXLYETTFSA-N
MW317.77 g/mol
LogP5.44
Rot. Bonds4

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

(NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine (PubChem CID 5341704) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is (NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine
PubChem CID5341704
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name(NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine
SMILESC/C(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=N\O
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/b19-10+
InChIKeyQTDZSUZTZNHIEH-VXLYETTFSA-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 (NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine (CID 5341704) is (NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine is C/C(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=N\O.
What is the InChIKey of (NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
The InChIKey is QTDZSUZTZNHIEH-VXLYETTFSA-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/b19-10+.
What are the key properties of (NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine?
(NE)-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 (NE)-N-[4-[5-chloro-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 5341704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).