2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

C25H19NO4 — CID 1209403

IUPAC2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H19NO4/c1-16-6-10-18(11-7-16)26-23(27)15-30-19-12-8-17(9-13-19)14-22-24(28)20-4-2-3-5-21(20)25(22)29/h2-14H,15H2,1H3,(H,26,27)
InChIKeyVISUPEWIUZEVEJ-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.48
Rot. Bonds5

About 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 1209403) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID1209403
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H19NO4/c1-16-6-10-18(11-7-16)26-23(27)15-30-19-12-8-17(9-13-19)14-22-24(28)20-4-2-3-5-21(20)25(22)29/h2-14H,15H2,1H3,(H,26,27)
InChIKeyVISUPEWIUZEVEJ-UHFFFAOYSA-N
XLogP4.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 1209403) is 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is VISUPEWIUZEVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO4/c1-16-6-10-18(11-7-16)26-23(27)15-30-19-12-8-17(9-13-19)14-22-24(28)20-4-2-3-5-21(20)25(22)29/h2-14H,15H2,1H3,(H,26,27).
What are the key properties of 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 397.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1209403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).