(Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide

C31H29NO5 — CID 98385550

IUPAC(Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
SMILESCc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@H](C(=O)/C=C\c1ccccc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C31H29NO5/c1-19-11-10-16-23(31(2,3)4)26(19)32-29(35)27(34)25(24(33)18-17-20-12-6-5-7-13-20)28-21-14-8-9-15-22(21)30(36)37-28/h5-18,25,28H,1-4H3,(H,32,35)/b18-17-/t25-,28-/m0/s1
InChIKeyFTTKFDCSVAEVNL-GXNHVJGDSA-N
MW495.58 g/mol
LogP5.61
Rot. Bonds7

About (Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide

(Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide (PubChem CID 98385550) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is (Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide.

Molecular Properties

Compound Name(Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
PubChem CID98385550
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Name(Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
SMILESCc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@H](C(=O)/C=C\c1ccccc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C31H29NO5/c1-19-11-10-16-23(31(2,3)4)26(19)32-29(35)27(34)25(24(33)18-17-20-12-6-5-7-13-20)28-21-14-8-9-15-22(21)30(36)37-28/h5-18,25,28H,1-4H3,(H,32,35)/b18-17-/t25-,28-/m0/s1
InChIKeyFTTKFDCSVAEVNL-GXNHVJGDSA-N
XLogP5.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide with MolForge

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Related Compounds

(E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
CID 98394917
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
CID 6148734
(E)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
CID 6014280
(3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
CID 98394137
(3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98388755
ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate
CID 132594570
methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate
CID 98131438
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
CID 10756184
(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 124632095
(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 124632097
(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98388363
3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide
CID 21142282

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
The IUPAC name of (Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide (CID 98385550) is (Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide.
What is the SMILES notation for (Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
The canonical SMILES for (Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide is Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@H](C(=O)/C=C\c1ccccc1)[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of (Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
The InChIKey is FTTKFDCSVAEVNL-GXNHVJGDSA-N. The full InChI is InChI=1S/C31H29NO5/c1-19-11-10-16-23(31(2,3)4)26(19)32-29(35)27(34)25(24(33)18-17-20-12-6-5-7-13-20)28-21-14-8-9-15-22(21)30(36)37-28/h5-18,25,28H,1-4H3,(H,32,35)/b18-17-/t25-,28-/m0/s1.
What are the key properties of (Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
(Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide has a molecular weight of 495.58 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide is sourced from PubChem (CID 98385550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).