[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate

C55H46N2O7 — CID 59684041

About [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate

[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate (PubChem CID 59684041) has the molecular formula C55H46N2O7 and a molecular weight of 846.98 g/mol. Its IUPAC name is [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate.

Molecular Properties

• Compound Name: [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate
• PubChem CID: 59684041
• Molecular Formula: C55H46N2O7
• Molecular Weight: 846.98 g/mol
• Exact Mass: 846.33
• IUPAC Name: [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate
• SMILES: COC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)Oc3cccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6cccc(OC)c6)cc5)cc4)c3)cc2)cc1
• InChI: InChI=1S/C55H46N2O7/c1-55(2,41-25-33-49(34-26-41)62-53(58)61-4)42-27-35-50(36-28-42)63-54(59)64-52-20-12-18-48(38-52)57(44-15-9-6-10-16-44)46-31-23-40(24-32-46)39-21-29-45(30-22-39)56(43-13-7-5-8-14-43)47-17-11-19-51(37-47)60-3/h5-38H,1-4H3
• InChIKey: MHUUETKJPHJAAO-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 86.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.98
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate?

The IUPAC name of [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate (CID 59684041) is [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate.

What is the SMILES notation for [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate?

The canonical SMILES for [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate is COC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)Oc3cccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6cccc(OC)c6)cc5)cc4)c3)cc2)cc1.

What is the InChIKey of [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate?

The InChIKey is MHUUETKJPHJAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N2O7/c1-55(2,41-25-33-49(34-26-41)62-53(58)61-4)42-27-35-50(36-28-42)63-54(59)64-52-20-12-18-48(38-52)57(44-15-9-6-10-16-44)46-31-23-40(24-32-46)39-21-29-45(30-22-39)56(43-13-7-5-8-14-43)47-17-11-19-51(37-47)60-3/h5-38H,1-4H3.

What are the key properties of [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate?

[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate has a molecular weight of 846.98 g/mol, XLogP of 14.35, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate is sourced from PubChem (CID 59684041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).