3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide

C32H29BrN2O6 — CID 3607044

About 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide

3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide (PubChem CID 3607044) has the molecular formula C32H29BrN2O6 and a molecular weight of 617.50 g/mol. Its IUPAC name is 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide
• PubChem CID: 3607044
• Molecular Formula: C32H29BrN2O6
• Molecular Weight: 617.50 g/mol
• Exact Mass: 616.12
• IUPAC Name: 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)Nc2cc(Oc3cc(C)cc(C)c3C)cc([N+](=O)[O-])c2)cc1COc1ccc(Br)cc1
• InChI: InChI=1S/C32H29BrN2O6/c1-20-13-21(2)22(3)31(14-20)41-29-17-26(16-27(18-29)35(37)38)34-32(36)12-6-23-5-11-30(39-4)24(15-23)19-40-28-9-7-25(33)8-10-28/h5-18H,19H2,1-4H3,(H,34,36)
• InChIKey: NEXGKYFNTZAYJU-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.50
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide?

The IUPAC name of 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide (CID 3607044) is 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide?

The canonical SMILES for 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2cc(Oc3cc(C)cc(C)c3C)cc([N+](=O)[O-])c2)cc1COc1ccc(Br)cc1.

What is the InChIKey of 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide?

The InChIKey is NEXGKYFNTZAYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrN2O6/c1-20-13-21(2)22(3)31(14-20)41-29-17-26(16-27(18-29)35(37)38)34-32(36)12-6-23-5-11-30(39-4)24(15-23)19-40-28-9-7-25(33)8-10-28/h5-18H,19H2,1-4H3,(H,34,36).

What are the key properties of 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide?

3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide has a molecular weight of 617.50 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 3607044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).