(Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one

C28H30BrNO6 — CID 134378222

About (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one

(Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 134378222) has the molecular formula C28H30BrNO6 and a molecular weight of 556.45 g/mol. Its IUPAC name is (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 134378222
• Molecular Formula: C28H30BrNO6
• Molecular Weight: 556.45 g/mol
• Exact Mass: 555.13
• IUPAC Name: (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccccc1C(=O)/C=C\Nc1cc(CCc2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC
• InChI: InChI=1S/C28H30BrNO6/c1-32-24-9-7-6-8-20(24)23(31)12-13-30-22-15-18(14-21(29)27(22)35-4)10-11-19-16-25(33-2)28(36-5)26(17-19)34-3/h6-9,12-17,30H,10-11H2,1-5H3/b13-12-
• InChIKey: KGENKABGFJURRH-SEYXRHQNSA-N
• XLogP: 6.09
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	6.09
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 (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one (CID 134378222) is (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1C(=O)/C=C\Nc1cc(CCc2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC.

What is the InChIKey of (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one?

The InChIKey is KGENKABGFJURRH-SEYXRHQNSA-N. The full InChI is InChI=1S/C28H30BrNO6/c1-32-24-9-7-6-8-20(24)23(31)12-13-30-22-15-18(14-21(29)27(22)35-4)10-11-19-16-25(33-2)28(36-5)26(17-19)34-3/h6-9,12-17,30H,10-11H2,1-5H3/b13-12-.

What are the key properties of (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one?

(Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 556.45 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 134378222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).