(E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide

C24H20N2O4 — CID 25028415

IUPAC(E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)/C=C/c2ccc(/C=C3\Oc4ccccc4NC3=O)o2)c1
InChIInChI=1S/C24H20N2O4/c1-15-11-16(2)13-17(12-15)25-23(27)10-9-18-7-8-19(29-18)14-22-24(28)26-20-5-3-4-6-21(20)30-22/h3-14H,1-2H3,(H,25,27)(H,26,28)/b10-9+,22-14-
InChIKeyNATNANQNWWXJKG-HVGQGRDZSA-N
MW400.43 g/mol
LogP4.92
Rot. Bonds4

About (E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide

(E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide (PubChem CID 25028415) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide
PubChem CID25028415
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)/C=C/c2ccc(/C=C3\Oc4ccccc4NC3=O)o2)c1
InChIInChI=1S/C24H20N2O4/c1-15-11-16(2)13-17(12-15)25-23(27)10-9-18-7-8-19(29-18)14-22-24(28)26-20-5-3-4-6-21(20)30-22/h3-14H,1-2H3,(H,25,27)(H,26,28)/b10-9+,22-14-
InChIKeyNATNANQNWWXJKG-HVGQGRDZSA-N
XLogP4.92
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide (CID 25028415) is (E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide is Cc1cc(C)cc(NC(=O)/C=C/c2ccc(/C=C3\Oc4ccccc4NC3=O)o2)c1.
What is the InChIKey of (E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide?
The InChIKey is NATNANQNWWXJKG-HVGQGRDZSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-15-11-16(2)13-17(12-15)25-23(27)10-9-18-7-8-19(29-18)14-22-24(28)26-20-5-3-4-6-21(20)30-22/h3-14H,1-2H3,(H,25,27)(H,26,28)/b10-9+,22-14-.
What are the key properties of (E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide?
(E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide has a molecular weight of 400.43 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 25028415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).