N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide

C27H22Br3ClN4O3 — CID 126329572

About N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide

N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (PubChem CID 126329572) has the molecular formula C27H22Br3ClN4O3 and a molecular weight of 725.66 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• PubChem CID: 126329572
• Molecular Formula: C27H22Br3ClN4O3
• Molecular Weight: 725.66 g/mol
• Exact Mass: 721.89
• IUPAC Name: N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)Nc2ccc(Cl)cc2)c(Br)c1
• InChI: InChI=1S/C27H22Br3ClN4O3/c1-3-15(2)26-34-23-9-4-17(28)12-20(23)27(37)35(26)32-13-16-10-21(29)25(22(30)11-16)38-14-24(36)33-19-7-5-18(31)6-8-19/h4-13,15H,3,14H2,1-2H3,(H,33,36)/t15-/m0/s1
• InChIKey: OZJSMJICGTYJIS-HNNXBMFYSA-N
• XLogP: 7.75
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.66
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (CID 126329572) is N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)Nc2ccc(Cl)cc2)c(Br)c1.

What is the InChIKey of N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The InChIKey is OZJSMJICGTYJIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H22Br3ClN4O3/c1-3-15(2)26-34-23-9-4-17(28)12-20(23)27(37)35(26)32-13-16-10-21(29)25(22(30)11-16)38-14-24(36)33-19-7-5-18(31)6-8-19/h4-13,15H,3,14H2,1-2H3,(H,33,36)/t15-/m0/s1.

What are the key properties of N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide has a molecular weight of 725.66 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126329572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).