4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid

C28H27ClFNO8 — CID 68919372

About 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid

4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid (PubChem CID 68919372) has the molecular formula C28H27ClFNO8 and a molecular weight of 559.97 g/mol. Its IUPAC name is 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid
• PubChem CID: 68919372
• Molecular Formula: C28H27ClFNO8
• Molecular Weight: 559.97 g/mol
• Exact Mass: 559.14
• IUPAC Name: 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid
• SMILES: COc1ccc(CN(C(=O)C=CC(=O)O)c2cc(F)c(Cl)cc2C(O)c2cccc(OC)c2OC)c(OC)c1
• InChI: InChI=1S/C28H27ClFNO8/c1-36-17-9-8-16(24(12-17)38-3)15-31(25(32)10-11-26(33)34)22-14-21(30)20(29)13-19(22)27(35)18-6-5-7-23(37-2)28(18)39-4/h5-14,27,35H,15H2,1-4H3,(H,33,34)
• InChIKey: MQNIPSQNMCNQQI-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.97
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
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 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid?

The IUPAC name of 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid (CID 68919372) is 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid?

The canonical SMILES for 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid is COc1ccc(CN(C(=O)C=CC(=O)O)c2cc(F)c(Cl)cc2C(O)c2cccc(OC)c2OC)c(OC)c1.

What is the InChIKey of 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid?

The InChIKey is MQNIPSQNMCNQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFNO8/c1-36-17-9-8-16(24(12-17)38-3)15-31(25(32)10-11-26(33)34)22-14-21(30)20(29)13-19(22)27(35)18-6-5-7-23(37-2)28(18)39-4/h5-14,27,35H,15H2,1-4H3,(H,33,34).

What are the key properties of 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid?

4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid has a molecular weight of 559.97 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 68919372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).