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

C27H17N3O7 — CID 98558009

IUPAC(Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)/C=C\c1ccccc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C27H17N3O7/c28-15-17-14-18(30(35)36)11-12-21(17)29-26(33)24(32)23(22(31)13-10-16-6-2-1-3-7-16)25-19-8-4-5-9-20(19)27(34)37-25/h1-14,23,25H,(H,29,33)/b13-10-/t23-,25-/m0/s1
InChIKeyNADTWEFFTYQYFR-UYPDAZFLSA-N
MW495.45 g/mol
LogP3.78
Rot. Bonds8

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

(Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide (PubChem CID 98558009) has the molecular formula C27H17N3O7 and a molecular weight of 495.45 g/mol. Its IUPAC name is (Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide.

Molecular Properties

Compound Name(Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
PubChem CID98558009
Molecular FormulaC27H17N3O7
Molecular Weight495.45 g/mol
Exact Mass495.11
IUPAC Name(Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)/C=C\c1ccccc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C27H17N3O7/c28-15-17-14-18(30(35)36)11-12-21(17)29-26(33)24(32)23(22(31)13-10-16-6-2-1-3-7-16)25-19-8-4-5-9-20(19)27(34)37-25/h1-14,23,25H,(H,29,33)/b13-10-/t23-,25-/m0/s1
InChIKeyNADTWEFFTYQYFR-UYPDAZFLSA-N
XLogP3.78
TPSA156.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z,3S)-N-(2-cyano-4-nitrophenyl)-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)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
CID 6014280
(3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98389925
(3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98392930
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
CID 6148734
(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 124632095
(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
N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
CID 4063589
(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98535451
(3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98134114
2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide
CID 116675682
2-bromo-N-(2-cyano-4-nitrophenyl)benzamide
CID 60704050
5-nitro-2-[(E)-2-phenylethenyl]benzonitrile
CID 6255915

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
The IUPAC name of (Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide (CID 98558009) is (Z,3S)-N-(2-cyano-4-nitrophenyl)-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-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
The canonical SMILES for (Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)/C=C\c1ccccc1)[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of (Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
The InChIKey is NADTWEFFTYQYFR-UYPDAZFLSA-N. The full InChI is InChI=1S/C27H17N3O7/c28-15-17-14-18(30(35)36)11-12-21(17)29-26(33)24(32)23(22(31)13-10-16-6-2-1-3-7-16)25-19-8-4-5-9-20(19)27(34)37-25/h1-14,23,25H,(H,29,33)/b13-10-/t23-,25-/m0/s1.
What are the key properties of (Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide?
(Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide has a molecular weight of 495.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide is sourced from PubChem (CID 98558009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).