2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C32H27N3O4 — CID 122177854

IUPAC2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)N=C2c2ccccc2)c1
InChIInChI=1S/C32H27N3O4/c1-22-11-15-25(16-12-22)33-30(36)21-39-27-17-13-23(14-18-27)19-29-32(37)35(26-9-6-10-28(20-26)38-2)31(34-29)24-7-4-3-5-8-24/h3-20H,21H2,1-2H3,(H,33,36)/b29-19-
InChIKeySEMPYBYEGODUIH-CEUNXORHSA-N
MW517.59 g/mol
LogP5.86
Rot. Bonds8

About 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 122177854) has the molecular formula C32H27N3O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID122177854
Molecular FormulaC32H27N3O4
Molecular Weight517.59 g/mol
Exact Mass517.20
IUPAC Name2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)N=C2c2ccccc2)c1
InChIInChI=1S/C32H27N3O4/c1-22-11-15-25(16-12-22)33-30(36)21-39-27-17-13-23(14-18-27)19-29-32(37)35(26-9-6-10-28(20-26)38-2)31(34-29)24-7-4-3-5-8-24/h3-20H,21H2,1-2H3,(H,33,36)/b29-19-
InChIKeySEMPYBYEGODUIH-CEUNXORHSA-N
XLogP5.86
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.86
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-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 122177854) is 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)N=C2c2ccccc2)c1.
What is the InChIKey of 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is SEMPYBYEGODUIH-CEUNXORHSA-N. The full InChI is InChI=1S/C32H27N3O4/c1-22-11-15-25(16-12-22)33-30(36)21-39-27-17-13-23(14-18-27)19-29-32(37)35(26-9-6-10-28(20-26)38-2)31(34-29)24-7-4-3-5-8-24/h3-20H,21H2,1-2H3,(H,33,36)/b29-19-.
What are the key properties of 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 517.59 g/mol, XLogP of 5.86, 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-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 122177854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).