ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate

C30H32BrNO7 — CID 76602978

About ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate

ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate (PubChem CID 76602978) has the molecular formula C30H32BrNO7 and a molecular weight of 598.49 g/mol. Its IUPAC name is ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate
• PubChem CID: 76602978
• Molecular Formula: C30H32BrNO7
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.14
• IUPAC Name: ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate
• SMILES: CCOC(=O)C=CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(Br)cc1C(O)c1cccc(OC)c1C
• InChI: InChI=1S/C30H32BrNO7/c1-6-39-29(34)15-14-28(33)32(18-20-10-12-22(36-3)17-27(20)38-5)25-13-11-21(31)16-24(25)30(35)23-8-7-9-26(37-4)19(23)2/h7-17,30,35H,6,18H2,1-5H3
• InChIKey: WVCXBFMUEZFISB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate?

The IUPAC name of ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate (CID 76602978) is ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate.

What is the SMILES notation for ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate?

The canonical SMILES for ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(Br)cc1C(O)c1cccc(OC)c1C.

What is the InChIKey of ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate?

The InChIKey is WVCXBFMUEZFISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrNO7/c1-6-39-29(34)15-14-28(33)32(18-20-10-12-22(36-3)17-27(20)38-5)25-13-11-21(31)16-24(25)30(35)23-8-7-9-26(37-4)19(23)2/h7-17,30,35H,6,18H2,1-5H3.

What are the key properties of ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate?

ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate has a molecular weight of 598.49 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 76602978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).