3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one

C38H42ClN5O5 — CID 176673084

About 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one

3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one (PubChem CID 176673084) has the molecular formula C38H42ClN5O5 and a molecular weight of 684.24 g/mol. Its IUPAC name is 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one
• PubChem CID: 176673084
• Molecular Formula: C38H42ClN5O5
• Molecular Weight: 684.24 g/mol
• Exact Mass: 683.29
• IUPAC Name: 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one
• SMILES: C=CN(/C=C\CC)CC(=O)c1ccc(OC(C)C)c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C38H42ClN5O5/c1-5-7-18-41(6-2)24-34(45)28-12-17-35(49-27(3)4)33(23-28)44-36(40-32-11-9-8-10-31(32)38(44)47)25-42-19-21-43(22-20-42)37(46)26-48-30-15-13-29(39)14-16-30/h6-18,23,27H,2,5,19-22,24-26H2,1,3-4H3/b18-7-
• InChIKey: SQACDPLKLHLEJQ-WSVATBPTSA-N
• XLogP: 6.10
• TPSA: 97.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.24
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one?

The IUPAC name of 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one (CID 176673084) is 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one.

What is the SMILES notation for 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one?

The canonical SMILES for 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one is C=CN(/C=C\CC)CC(=O)c1ccc(OC(C)C)c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)c1.

What is the InChIKey of 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one?

The InChIKey is SQACDPLKLHLEJQ-WSVATBPTSA-N. The full InChI is InChI=1S/C38H42ClN5O5/c1-5-7-18-41(6-2)24-34(45)28-12-17-35(49-27(3)4)33(23-28)44-36(40-32-11-9-8-10-31(32)38(44)47)25-42-19-21-43(22-20-42)37(46)26-48-30-15-13-29(39)14-16-30/h6-18,23,27H,2,5,19-22,24-26H2,1,3-4H3/b18-7-.

What are the key properties of 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one?

3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one has a molecular weight of 684.24 g/mol, XLogP of 6.10, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 176673084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).