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

C24H17I2N3O4 — CID 126409104

IUPAC(2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I)C(=O)O
InChIInChI=1S/C24H17I2N3O4/c1-14(24(31)32)33-21-18(25)11-15(12-19(21)26)13-27-29-22(16-7-3-2-4-8-16)28-20-10-6-5-9-17(20)23(29)30/h2-14H,1H3,(H,31,32)/t14-/m1/s1
InChIKeyQLCMLULXMMTFMZ-CQSZACIVSA-N
MW665.23 g/mol
LogP5.01
Rot. Bonds6

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

(2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126409104) has the molecular formula C24H17I2N3O4 and a molecular weight of 665.23 g/mol. Its IUPAC name is (2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
PubChem CID126409104
Molecular FormulaC24H17I2N3O4
Molecular Weight665.23 g/mol
Exact Mass664.93
IUPAC Name(2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I)C(=O)O
InChIInChI=1S/C24H17I2N3O4/c1-14(24(31)32)33-21-18(25)11-15(12-19(21)26)13-27-29-22(16-7-3-2-4-8-16)28-20-10-6-5-9-17(20)23(29)30/h2-14H,1H3,(H,31,32)/t14-/m1/s1
InChIKeyQLCMLULXMMTFMZ-CQSZACIVSA-N
XLogP5.01
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.23
LogP ≤ 55.01
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

methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290541
(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126406324
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126406766
(2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126301687
3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290708
3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408624
(2S)-2-[2,6-dichloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126293567
3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409517
(2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
CID 126408699
2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126406772
(2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126314467
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126409476

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126409104) is (2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is C[C@@H](Oc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I)C(=O)O.
What is the InChIKey of (2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is QLCMLULXMMTFMZ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H17I2N3O4/c1-14(24(31)32)33-21-18(25)11-15(12-19(21)26)13-27-29-22(16-7-3-2-4-8-16)28-20-10-6-5-9-17(20)23(29)30/h2-14H,1H3,(H,31,32)/t14-/m1/s1.
What are the key properties of (2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
(2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 665.23 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126409104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).