methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate

C51H43N3O5 — CID 66995549

About methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate

methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate (PubChem CID 66995549) has the molecular formula C51H43N3O5 and a molecular weight of 777.92 g/mol. Its IUPAC name is methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate
• PubChem CID: 66995549
• Molecular Formula: C51H43N3O5
• Molecular Weight: 777.92 g/mol
• Exact Mass: 777.32
• IUPAC Name: methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate
• SMILES: COC(=O)c1cc2cc(C(=O)Nc3ccc(-c4ccccc4)cc3)ccc2c2c1C=CC(c1ccccc1)(c1ccc(N3CCN(c4ccc(OC)cc4)CC3)cc1)O2
• InChI: InChI=1S/C51H43N3O5/c1-57-44-24-22-43(23-25-44)54-31-29-53(30-32-54)42-20-16-40(17-21-42)51(39-11-7-4-8-12-39)28-27-46-47(50(56)58-2)34-38-33-37(15-26-45(38)48(46)59-51)49(55)52-41-18-13-36(14-19-41)35-9-5-3-6-10-35/h3-28,33-34H,29-32H2,1-2H3,(H,52,55)
• InChIKey: DEPBZQIRYGENSU-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.92
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate?

The IUPAC name of methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate (CID 66995549) is methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate.

What is the SMILES notation for methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate?

The canonical SMILES for methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate is COC(=O)c1cc2cc(C(=O)Nc3ccc(-c4ccccc4)cc3)ccc2c2c1C=CC(c1ccccc1)(c1ccc(N3CCN(c4ccc(OC)cc4)CC3)cc1)O2.

What is the InChIKey of methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate?

The InChIKey is DEPBZQIRYGENSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43N3O5/c1-57-44-24-22-43(23-25-44)54-31-29-53(30-32-54)42-20-16-40(17-21-42)51(39-11-7-4-8-12-39)28-27-46-47(50(56)58-2)34-38-33-37(15-26-45(38)48(46)59-51)49(55)52-41-18-13-36(14-19-41)35-9-5-3-6-10-35/h3-28,33-34H,29-32H2,1-2H3,(H,52,55).

What are the key properties of methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate?

methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate has a molecular weight of 777.92 g/mol, XLogP of 10.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 66995549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).