3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid

C25H13Cl2F2N3O3 — CID 59981915

IUPAC3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid
SMILESO=C(O)C(F)(F)C(=O)c1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C25H13Cl2F2N3O3/c26-14-6-8-19-17(11-14)21(13-4-2-1-3-5-13)31-24(30-19)32-12-18(22(33)25(28,29)23(34)35)16-10-15(27)7-9-20(16)32/h1-12H,(H,34,35)
InChIKeyKFCFNDFRDNJNOD-UHFFFAOYSA-N
MW512.30 g/mol
LogP6.45
Rot. Bonds5

About 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid

3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid (PubChem CID 59981915) has the molecular formula C25H13Cl2F2N3O3 and a molecular weight of 512.30 g/mol. Its IUPAC name is 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid
PubChem CID59981915
Molecular FormulaC25H13Cl2F2N3O3
Molecular Weight512.30 g/mol
Exact Mass511.03
IUPAC Name3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid
SMILESO=C(O)C(F)(F)C(=O)c1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C25H13Cl2F2N3O3/c26-14-6-8-19-17(11-14)21(13-4-2-1-3-5-13)31-24(30-19)32-12-18(22(33)25(28,29)23(34)35)16-10-15(27)7-9-20(16)32/h1-12H,(H,34,35)
InChIKeyKFCFNDFRDNJNOD-UHFFFAOYSA-N
XLogP6.45
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.30
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid?
The IUPAC name of 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid (CID 59981915) is 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid.
What is the SMILES notation for 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid?
The canonical SMILES for 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid is O=C(O)C(F)(F)C(=O)c1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2ccc(Cl)cc12.
What is the InChIKey of 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid?
The InChIKey is KFCFNDFRDNJNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13Cl2F2N3O3/c26-14-6-8-19-17(11-14)21(13-4-2-1-3-5-13)31-24(30-19)32-12-18(22(33)25(28,29)23(34)35)16-10-15(27)7-9-20(16)32/h1-12H,(H,34,35).
What are the key properties of 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid?
3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid has a molecular weight of 512.30 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid is sourced from PubChem (CID 59981915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).