(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium

C16H18Cl3NO5 — CID 6434182

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium
SMILESCC(C)[NH2+]CC1Cc2c(Cl)c(Cl)cc(Cl)c2O1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C12H14Cl3NO.C4H4O4/c1-6(2)16-5-7-3-8-11(15)9(13)4-10(14)12(8)17-7;5-3(6)1-2-4(7)8/h4,6-7,16H,3,5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySPWKSCGARQTBRM-BTJKTKAUSA-N
MW410.68 g/mol
LogP1.30
Rot. Bonds5

About (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium

(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium (PubChem CID 6434182) has the molecular formula C16H18Cl3NO5 and a molecular weight of 410.68 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium
PubChem CID6434182
Molecular FormulaC16H18Cl3NO5
Molecular Weight410.68 g/mol
Exact Mass409.03
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium
SMILESCC(C)[NH2+]CC1Cc2c(Cl)c(Cl)cc(Cl)c2O1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C12H14Cl3NO.C4H4O4/c1-6(2)16-5-7-3-8-11(15)9(13)4-10(14)12(8)17-7;5-3(6)1-2-4(7)8/h4,6-7,16H,3,5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySPWKSCGARQTBRM-BTJKTKAUSA-N
XLogP1.30
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.68
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium (CID 6434182) is (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium is CC(C)[NH2+]CC1Cc2c(Cl)c(Cl)cc(Cl)c2O1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium?
The InChIKey is SPWKSCGARQTBRM-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H14Cl3NO.C4H4O4/c1-6(2)16-5-7-3-8-11(15)9(13)4-10(14)12(8)17-7;5-3(6)1-2-4(7)8/h4,6-7,16H,3,5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium?
(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium has a molecular weight of 410.68 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]azanium is sourced from PubChem (CID 6434182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).