N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

C23H24BrNO5 — CID 71963780

IUPACN-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)Nc1ccc(Br)cc1)C(=O)OC2
InChIInChI=1S/C23H24BrNO5/c1-13(5-11-19(26)25-16-8-6-15(24)7-9-16)4-10-17-21(27)20-18(12-30-23(20)28)14(2)22(17)29-3/h4,6-9,27H,5,10-12H2,1-3H3,(H,25,26)
InChIKeyDDDUIZHMHNZEKR-UHFFFAOYSA-N
MW474.35 g/mol
LogP5.05
Rot. Bonds7

About N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (PubChem CID 71963780) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
PubChem CID71963780
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC NameN-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)Nc1ccc(Br)cc1)C(=O)OC2
InChIInChI=1S/C23H24BrNO5/c1-13(5-11-19(26)25-16-8-6-15(24)7-9-16)4-10-17-21(27)20-18(12-30-23(20)28)14(2)22(17)29-3/h4,6-9,27H,5,10-12H2,1-3H3,(H,25,26)
InChIKeyDDDUIZHMHNZEKR-UHFFFAOYSA-N
XLogP5.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.35
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(4-chlorophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 162648640
methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate
CID 52905493
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355587
(E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905444
4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid
CID 139590660
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylhex-4-enamide
CID 52905494
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 71826283
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide
CID 52905375

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The IUPAC name of N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (CID 71963780) is N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide.
What is the SMILES notation for N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The canonical SMILES for N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide is COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)Nc1ccc(Br)cc1)C(=O)OC2.
What is the InChIKey of N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The InChIKey is DDDUIZHMHNZEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-13(5-11-19(26)25-16-8-6-15(24)7-9-16)4-10-17-21(27)20-18(12-30-23(20)28)14(2)22(17)29-3/h4,6-9,27H,5,10-12H2,1-3H3,(H,25,26).
What are the key properties of N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide has a molecular weight of 474.35 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide is sourced from PubChem (CID 71963780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).