N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide

C30H23NO5 — CID 158338476

IUPACN-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide
SMILESCc1ccc(C)c(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1
InChIInChI=1S/C30H23NO5/c1-17-11-12-18(2)24(15-17)31-29(34)27(33)25(28-22-9-5-6-10-23(22)30(35)36-28)26(32)21-14-13-19-7-3-4-8-20(19)16-21/h3-16,28,32H,1-2H3,(H,31,34)/t28-/m0/s1
InChIKeyKOLGEQWHMYYGRT-NDEPHWFRSA-N
MW477.52 g/mol
LogP5.85
Rot. Bonds5

About N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide

N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide (PubChem CID 158338476) has the molecular formula C30H23NO5 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide
PubChem CID158338476
Molecular FormulaC30H23NO5
Molecular Weight477.52 g/mol
Exact Mass477.16
IUPAC NameN-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide
SMILESCc1ccc(C)c(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1
InChIInChI=1S/C30H23NO5/c1-17-11-12-18(2)24(15-17)31-29(34)27(33)25(28-22-9-5-6-10-23(22)30(35)36-28)26(32)21-14-13-19-7-3-4-8-20(19)16-21/h3-16,28,32H,1-2H3,(H,31,34)/t28-/m0/s1
InChIKeyKOLGEQWHMYYGRT-NDEPHWFRSA-N
XLogP5.85
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide (CID 158338476) is N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide is Cc1ccc(C)c(NC(=O)C(=O)C(=C(O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide?
The InChIKey is KOLGEQWHMYYGRT-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H23NO5/c1-17-11-12-18(2)24(15-17)31-29(34)27(33)25(28-22-9-5-6-10-23(22)30(35)36-28)26(32)21-14-13-19-7-3-4-8-20(19)16-21/h3-16,28,32H,1-2H3,(H,31,34)/t28-/m0/s1.
What are the key properties of N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide?
N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide has a molecular weight of 477.52 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-hydroxy-4-naphthalen-2-yl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]but-3-enamide is sourced from PubChem (CID 158338476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).