propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate

C28H27BrClNO5 — CID 53267023

About propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate

propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate (PubChem CID 53267023) has the molecular formula C28H27BrClNO5 and a molecular weight of 572.88 g/mol. Its IUPAC name is propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate
• PubChem CID: 53267023
• Molecular Formula: C28H27BrClNO5
• Molecular Weight: 572.88 g/mol
• Exact Mass: 571.08
• IUPAC Name: propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate
• SMILES: CCCOC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)c(OCc3ccccc3Cl)c(OCC)c2)cc1
• InChI: InChI=1S/C28H27BrClNO5/c1-3-15-35-28(33)20-10-12-22(13-11-20)31-26(32)14-9-19-16-23(29)27(25(17-19)34-4-2)36-18-21-7-5-6-8-24(21)30/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,31,32)/b14-9+
• InChIKey: PMDUKSHKRDZHDJ-NTEUORMPSA-N
• XLogP: 7.30
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.88
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate?

The IUPAC name of propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate (CID 53267023) is propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate.

What is the SMILES notation for propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate?

The canonical SMILES for propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)c(OCc3ccccc3Cl)c(OCC)c2)cc1.

What is the InChIKey of propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate?

The InChIKey is PMDUKSHKRDZHDJ-NTEUORMPSA-N. The full InChI is InChI=1S/C28H27BrClNO5/c1-3-15-35-28(33)20-10-12-22(13-11-20)31-26(32)14-9-19-16-23(29)27(25(17-19)34-4-2)36-18-21-7-5-6-8-24(21)30/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,31,32)/b14-9+.

What are the key properties of propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate?

propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 572.88 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 53267023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).