6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one

C30H30ClFN4O2 — CID 172688684

About 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one (PubChem CID 172688684) has the molecular formula C30H30ClFN4O2 and a molecular weight of 533.05 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one
• PubChem CID: 172688684
• Molecular Formula: C30H30ClFN4O2
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.20
• IUPAC Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one
• SMILES: C=CCN1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C30H30ClFN4O2/c1-4-12-34-13-15-35(16-14-34)29-22-17-23(31)21(28-24(32)9-7-11-27(28)37)18-26(22)36(30(38)33-29)25-10-6-5-8-20(25)19(2)3/h4-11,17-19,37H,1,12-16H2,2-3H3
• InChIKey: BJMUSLHGAFRUDS-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one?

The IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one (CID 172688684) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one.

What is the SMILES notation for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one?

The canonical SMILES for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one is C=CCN1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one?

The InChIKey is BJMUSLHGAFRUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O2/c1-4-12-34-13-15-35(16-14-34)29-22-17-23(31)21(28-24(32)9-7-11-27(28)37)18-26(22)36(30(38)33-29)25-10-6-5-8-20(25)19(2)3/h4-11,17-19,37H,1,12-16H2,2-3H3.

What are the key properties of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one?

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one has a molecular weight of 533.05 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)quinazolin-2-one is sourced from PubChem (CID 172688684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).