2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide

C30H22I2N4O3 — CID 126406772

IUPAC2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C30H22I2N4O3/c1-19-9-5-7-13-25(19)34-27(37)18-39-28-23(31)15-20(16-24(28)32)17-33-36-29(21-10-3-2-4-11-21)35-26-14-8-6-12-22(26)30(36)38/h2-17H,18H2,1H3,(H,34,37)
InChIKeyGYFGGHBTNJBUDQ-UHFFFAOYSA-N
MW740.34 g/mol
LogP6.48
Rot. Bonds7

About 2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126406772) has the molecular formula C30H22I2N4O3 and a molecular weight of 740.34 g/mol. Its IUPAC name is 2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126406772
Molecular FormulaC30H22I2N4O3
Molecular Weight740.34 g/mol
Exact Mass739.98
IUPAC Name2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C30H22I2N4O3/c1-19-9-5-7-13-25(19)34-27(37)18-39-28-23(31)15-20(16-24(28)32)17-33-36-29(21-10-3-2-4-11-21)35-26-14-8-6-12-22(26)30(36)38/h2-17H,18H2,1H3,(H,34,37)
InChIKeyGYFGGHBTNJBUDQ-UHFFFAOYSA-N
XLogP6.48
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.34
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126407871
2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide
CID 126312317
2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide
CID 126409064
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide
CID 126301870
2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126407931
2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126294397
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126406766
N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126300662
N-(2-methylphenyl)-2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126300455
(2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126409104
2-[2,6-dimethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126410864
3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409517

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126406772) is 2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I.
What is the InChIKey of 2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is GYFGGHBTNJBUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22I2N4O3/c1-19-9-5-7-13-25(19)34-27(37)18-39-28-23(31)15-20(16-24(28)32)17-33-36-29(21-10-3-2-4-11-21)35-26-14-8-6-12-22(26)30(36)38/h2-17H,18H2,1H3,(H,34,37).
What are the key properties of 2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 740.34 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126406772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).