3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid

C29H19I2N3O4 — CID 126409517

IUPAC3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(I)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2I)c1
InChIInChI=1S/C29H19I2N3O4/c30-23-14-19(15-24(31)26(23)38-17-18-7-6-10-21(13-18)29(36)37)16-32-34-27(20-8-2-1-3-9-20)33-25-12-5-4-11-22(25)28(34)35/h1-16H,17H2,(H,36,37)
InChIKeySMOGWSUDTFMGTE-UHFFFAOYSA-N
MW727.30 g/mol
LogP6.43
Rot. Bonds7

About 3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid

3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126409517) has the molecular formula C29H19I2N3O4 and a molecular weight of 727.30 g/mol. Its IUPAC name is 3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126409517
Molecular FormulaC29H19I2N3O4
Molecular Weight727.30 g/mol
Exact Mass726.95
IUPAC Name3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(I)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2I)c1
InChIInChI=1S/C29H19I2N3O4/c30-23-14-19(15-24(31)26(23)38-17-18-7-6-10-21(13-18)29(36)37)16-32-34-27(20-8-2-1-3-9-20)33-25-12-5-4-11-22(25)28(34)35/h1-16H,17H2,(H,36,37)
InChIKeySMOGWSUDTFMGTE-UHFFFAOYSA-N
XLogP6.43
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.30
LogP ≤ 56.43
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'}

Analyze 3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126408368
3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126286758
3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288321
3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126283652
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126406830
3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126407322
3-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584
3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126290998
(2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126409104
3-[[2-ethoxy-6-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126306349
4-[[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126294689
3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410546

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126409517) is 3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2c(I)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2I)c1.
What is the InChIKey of 3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is SMOGWSUDTFMGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19I2N3O4/c30-23-14-19(15-24(31)26(23)38-17-18-7-6-10-21(13-18)29(36)37)16-32-34-27(20-8-2-1-3-9-20)33-25-12-5-4-11-22(25)28(34)35/h1-16H,17H2,(H,36,37).
What are the key properties of 3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 727.30 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126409517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).