[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate

C16H9Cl2FIN3O2 — CID 167487783

IUPAC[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate
SMILESCC(=O)Oc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1I
InChIInChI=1S/C16H9Cl2FIN3O2/c1-7(24)25-13-5-12-8(4-10(13)20)16(22-6-21-12)23-11-3-2-9(17)14(18)15(11)19/h2-6H,1H3,(H,21,22,23)
InChIKeyLOQBRUCDZQBAAF-UHFFFAOYSA-N
MW492.08 g/mol
LogP5.35
Rot. Bonds3

About [4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate

[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate (PubChem CID 167487783) has the molecular formula C16H9Cl2FIN3O2 and a molecular weight of 492.08 g/mol. Its IUPAC name is [4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate.

Molecular Properties

Compound Name[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate
PubChem CID167487783
Molecular FormulaC16H9Cl2FIN3O2
Molecular Weight492.08 g/mol
Exact Mass490.91
IUPAC Name[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate
SMILESCC(=O)Oc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1I
InChIInChI=1S/C16H9Cl2FIN3O2/c1-7(24)25-13-5-12-8(4-10(13)20)16(22-6-21-12)23-11-3-2-9(17)14(18)15(11)19/h2-6H,1H3,(H,21,22,23)
InChIKeyLOQBRUCDZQBAAF-UHFFFAOYSA-N
XLogP5.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.08
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;3,4-dichloro-2-fluoroaniline;[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
CID 158865047
N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide
CID 167487807
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
CID 166540122
[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate
CID 122446156
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate
CID 171852899
[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate
CID 167487515
N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride
CID 44542523
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
CID 167487622

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate?
The IUPAC name of [4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate (CID 167487783) is [4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate.
What is the SMILES notation for [4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate?
The canonical SMILES for [4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate is CC(=O)Oc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1I.
What is the InChIKey of [4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate?
The InChIKey is LOQBRUCDZQBAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FIN3O2/c1-7(24)25-13-5-12-8(4-10(13)20)16(22-6-21-12)23-11-3-2-9(17)14(18)15(11)19/h2-6H,1H3,(H,21,22,23).
What are the key properties of [4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate?
[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate has a molecular weight of 492.08 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate is sourced from PubChem (CID 167487783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).