(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C15H18ClNO5 — CID 6434174

IUPAC(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH2+]CC1Cc2cc(Cl)ccc2O1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C11H14ClNO.C4H4O4/c1-2-13-7-10-6-8-5-9(12)3-4-11(8)14-10;5-3(6)1-2-4(7)8/h3-5,10,13H,2,6-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPOQLUKJALOZKHA-BTJKTKAUSA-N
MW327.76 g/mol
LogP-0.40
Rot. Bonds5

About (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434174) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434174
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH2+]CC1Cc2cc(Cl)ccc2O1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C11H14ClNO.C4H4O4/c1-2-13-7-10-6-8-5-9(12)3-4-11(8)14-10;5-3(6)1-2-4(7)8/h3-5,10,13H,2,6-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPOQLUKJALOZKHA-BTJKTKAUSA-N
XLogP-0.40
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6434174) is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is CC[NH2+]CC1Cc2cc(Cl)ccc2O1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is POQLUKJALOZKHA-BTJKTKAUSA-N. The full InChI is InChI=1S/C11H14ClNO.C4H4O4/c1-2-13-7-10-6-8-5-9(12)3-4-11(8)14-10;5-3(6)1-2-4(7)8/h3-5,10,13H,2,6-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 327.76 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).