6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline

C21H12ClF2N3O3 — CID 122602203

IUPAC6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(-c3cccc([N+](=O)[O-])c3)ncnc2c1F
InChIInChI=1S/C21H12ClF2N3O3/c1-30-16-7-3-6-15(23)18(16)17-14(22)9-13-20(25-10-26-21(13)19(17)24)11-4-2-5-12(8-11)27(28)29/h2-10H,1H3
InChIKeyMTYKIMBIEZIMSI-UHFFFAOYSA-N
MW427.79 g/mol
LogP5.81
Rot. Bonds4

About 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline

6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline (PubChem CID 122602203) has the molecular formula C21H12ClF2N3O3 and a molecular weight of 427.79 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline.

Molecular Properties

Compound Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline
PubChem CID122602203
Molecular FormulaC21H12ClF2N3O3
Molecular Weight427.79 g/mol
Exact Mass427.05
IUPAC Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(-c3cccc([N+](=O)[O-])c3)ncnc2c1F
InChIInChI=1S/C21H12ClF2N3O3/c1-30-16-7-3-6-15(23)18(16)17-14(22)9-13-20(25-10-26-21(13)19(17)24)11-4-2-5-12(8-11)27(28)29/h2-10H,1H3
InChIKeyMTYKIMBIEZIMSI-UHFFFAOYSA-N
XLogP5.81
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.79
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline?
The IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline (CID 122602203) is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline.
What is the SMILES notation for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline?
The canonical SMILES for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline is COc1cccc(F)c1-c1c(Cl)cc2c(-c3cccc([N+](=O)[O-])c3)ncnc2c1F.
What is the InChIKey of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline?
The InChIKey is MTYKIMBIEZIMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N3O3/c1-30-16-7-3-6-15(23)18(16)17-14(22)9-13-20(25-10-26-21(13)19(17)24)11-4-2-5-12(8-11)27(28)29/h2-10H,1H3.
What are the key properties of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline?
6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline has a molecular weight of 427.79 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(3-nitrophenyl)quinazoline is sourced from PubChem (CID 122602203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).