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

C29H20IN3O4 — CID 126408368

IUPAC3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2I)c1
InChIInChI=1S/C29H20IN3O4/c30-24-16-19(13-14-26(24)37-18-20-7-6-10-22(15-20)29(35)36)17-31-33-27(21-8-2-1-3-9-21)32-25-12-5-4-11-23(25)28(33)34/h1-17H,18H2,(H,35,36)
InChIKeyNLRJDSWBDWEZED-UHFFFAOYSA-N
MW601.40 g/mol
LogP5.83
Rot. Bonds7

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

3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126408368) has the molecular formula C29H20IN3O4 and a molecular weight of 601.40 g/mol. Its IUPAC name is 3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126408368
Molecular FormulaC29H20IN3O4
Molecular Weight601.40 g/mol
Exact Mass601.05
IUPAC Name3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2I)c1
InChIInChI=1S/C29H20IN3O4/c30-24-16-19(13-14-26(24)37-18-20-7-6-10-22(15-20)29(35)36)17-31-33-27(21-8-2-1-3-9-21)32-25-12-5-4-11-23(25)28(33)34/h1-17H,18H2,(H,35,36)
InChIKeyNLRJDSWBDWEZED-UHFFFAOYSA-N
XLogP5.83
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.40
LogP ≤ 55.83
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

3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409517
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126406830
3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410546
3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126296462
3-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287722
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid
CID 126303614
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126307091
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-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126327556
3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126286758
3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126283652

Frequently Asked Questions

What is the IUPAC name of 3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126408368) is 3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc2I)c1.
What is the InChIKey of 3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is NLRJDSWBDWEZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20IN3O4/c30-24-16-19(13-14-26(24)37-18-20-7-6-10-22(15-20)29(35)36)17-31-33-27(21-8-2-1-3-9-21)32-25-12-5-4-11-23(25)28(33)34/h1-17H,18H2,(H,35,36).
What are the key properties of 3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 601.40 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126408368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).