[4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate

C38H30N2O7 — CID 90373399

About [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate

[4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate (PubChem CID 90373399) has the molecular formula C38H30N2O7 and a molecular weight of 626.67 g/mol. Its IUPAC name is [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate.

Molecular Properties

• Compound Name: [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate
• PubChem CID: 90373399
• Molecular Formula: C38H30N2O7
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.21
• IUPAC Name: [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate
• SMILES: Nc1ccc(CCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(C(=O)c5ccccc5)cc4)cc3)cc2)c(N)c1
• InChI: InChI=1S/C38H30N2O7/c39-31-16-13-26(34(40)24-31)22-23-45-35(41)21-8-25-6-17-32(18-7-25)46-38(44)30-14-19-33(20-15-30)47-37(43)29-11-9-28(10-12-29)36(42)27-4-2-1-3-5-27/h1-21,24H,22-23,39-40H2/b21-8+
• InChIKey: XAAFIKPIFJUGKL-ODCIPOBUSA-N
• XLogP: 6.32
• TPSA: 148.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate?

The IUPAC name of [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate (CID 90373399) is [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate.

What is the SMILES notation for [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate?

The canonical SMILES for [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate is Nc1ccc(CCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(C(=O)c5ccccc5)cc4)cc3)cc2)c(N)c1.

What is the InChIKey of [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate?

The InChIKey is XAAFIKPIFJUGKL-ODCIPOBUSA-N. The full InChI is InChI=1S/C38H30N2O7/c39-31-16-13-26(34(40)24-31)22-23-45-35(41)21-8-25-6-17-32(18-7-25)46-38(44)30-14-19-33(20-15-30)47-37(43)29-11-9-28(10-12-29)36(42)27-4-2-1-3-5-27/h1-21,24H,22-23,39-40H2/b21-8+.

What are the key properties of [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate?

[4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate has a molecular weight of 626.67 g/mol, XLogP of 6.32, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate is sourced from PubChem (CID 90373399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).