2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide

C31H25N3O4 — CID 122177918

IUPAC2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C31H25N3O4/c1-37-26-18-14-25(15-19-26)34-30(23-8-4-2-5-9-23)33-28(31(34)36)20-22-12-16-27(17-13-22)38-21-29(35)32-24-10-6-3-7-11-24/h2-20H,21H2,1H3,(H,32,35)/b28-20-
InChIKeyNCSHXALTUCLOHT-RRAHZORUSA-N
MW503.56 g/mol
LogP5.55
Rot. Bonds8

About 2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 122177918) has the molecular formula C31H25N3O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide
PubChem CID122177918
Molecular FormulaC31H25N3O4
Molecular Weight503.56 g/mol
Exact Mass503.18
IUPAC Name2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C31H25N3O4/c1-37-26-18-14-25(15-19-26)34-30(23-8-4-2-5-9-23)33-28(31(34)36)20-22-12-16-27(17-13-22)38-21-29(35)32-24-10-6-3-7-11-24/h2-20H,21H2,1H3,(H,32,35)/b28-20-
InChIKeyNCSHXALTUCLOHT-RRAHZORUSA-N
XLogP5.55
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 122177918) is 2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide is COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)N=C2c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide?
The InChIKey is NCSHXALTUCLOHT-RRAHZORUSA-N. The full InChI is InChI=1S/C31H25N3O4/c1-37-26-18-14-25(15-19-26)34-30(23-8-4-2-5-9-23)33-28(31(34)36)20-22-12-16-27(17-13-22)38-21-29(35)32-24-10-6-3-7-11-24/h2-20H,21H2,1H3,(H,32,35)/b28-20-.
What are the key properties of 2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide?
2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 503.56 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 122177918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).