propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C20H21BrN2O4 — CID 19156050

IUPACpropan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2
InChIInChI=1S/C20H21BrN2O4/c1-11(2)26-20(25)18-12(3)17-15(5-4-6-16(17)27-18)22-23-19(24)13-7-9-14(21)10-8-13/h7-11H,4-6H2,1-3H3,(H,23,24)/b22-15+
InChIKeyRQQKPQKINNFXJH-PXLXIMEGSA-N
MW433.30 g/mol
LogP4.39
Rot. Bonds4

About propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19156050) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19156050
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Namepropan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2
InChIInChI=1S/C20H21BrN2O4/c1-11(2)26-20(25)18-12(3)17-15(5-4-6-16(17)27-18)22-23-19(24)13-7-9-14(21)10-8-13/h7-11H,4-6H2,1-3H3,(H,23,24)/b22-15+
InChIKeyRQQKPQKINNFXJH-PXLXIMEGSA-N
XLogP4.39
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156218
propan-2-yl (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157058
propyl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156049
N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
CID 19156336
(4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155821
methyl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156184
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155944
(4-chloro-3-methylphenyl) (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156044
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156113
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155906
methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
CID 19155907
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155980

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19156050) is propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)OC(C)C)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2.
What is the InChIKey of propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is RQQKPQKINNFXJH-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-11(2)26-20(25)18-12(3)17-15(5-4-6-16(17)27-18)22-23-19(24)13-7-9-14(21)10-8-13/h7-11H,4-6H2,1-3H3,(H,23,24)/b22-15+.
What are the key properties of propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 433.30 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19156050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).