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

C28H27ClN2O8 — CID 154182907

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

3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 154182907) has the molecular formula C28H27ClN2O8 and a molecular weight of 554.98 g/mol. Its IUPAC name is 3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 154182907
• Molecular Formula: C28H27ClN2O8
• Molecular Weight: 554.98 g/mol
• Exact Mass: 554.15
• IUPAC Name: 3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)C=CNc2cc(C=Cc3cc(OC)c(OC)c(OC)c3)cc(Cl)c2OC)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H27ClN2O8/c1-35-24-9-8-19(16-22(24)31(33)34)23(32)10-11-30-21-13-17(12-20(29)27(21)38-4)6-7-18-14-25(36-2)28(39-5)26(15-18)37-3/h6-16,30H,1-5H3
• InChIKey: UPKOGOQWKILCSE-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 118.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.98
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (CID 154182907) is 3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.

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

The canonical SMILES for 3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is COc1ccc(C(=O)C=CNc2cc(C=Cc3cc(OC)c(OC)c(OC)c3)cc(Cl)c2OC)cc1[N+](=O)[O-].

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

The InChIKey is UPKOGOQWKILCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O8/c1-35-24-9-8-19(16-22(24)31(33)34)23(32)10-11-30-21-13-17(12-20(29)27(21)38-4)6-7-18-14-25(36-2)28(39-5)26(15-18)37-3/h6-16,30H,1-5H3.

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

3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 554.98 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 154182907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).