3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one

C27H26N2O8 — CID 154185523

About 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one

3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 154185523) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one
• PubChem CID: 154185523
• Molecular Formula: C27H26N2O8
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.17
• IUPAC Name: 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one
• SMILES: COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)c(NC=CC(=O)c2ccccc2[N+](=O)[O-])c1O
• InChI: InChI=1S/C27H26N2O8/c1-34-22-12-11-18(10-9-17-15-23(35-2)27(37-4)24(16-17)36-3)25(26(22)31)28-14-13-21(30)19-7-5-6-8-20(19)29(32)33/h5-16,28,31H,1-4H3
• InChIKey: QBSDWAFHJURCOQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 129.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one?

The IUPAC name of 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one (CID 154185523) is 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one is COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)c(NC=CC(=O)c2ccccc2[N+](=O)[O-])c1O.

What is the InChIKey of 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one?

The InChIKey is QBSDWAFHJURCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-34-22-12-11-18(10-9-17-15-23(35-2)27(37-4)24(16-17)36-3)25(26(22)31)28-14-13-21(30)19-7-5-6-8-20(19)29(32)33/h5-16,28,31H,1-4H3.

What are the key properties of 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one?

3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 506.51 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 154185523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).