3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione

C30H21Cl2F2N3O8 — CID 158075928

About 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione

3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione (PubChem CID 158075928) has the molecular formula C30H21Cl2F2N3O8 and a molecular weight of 660.41 g/mol. Its IUPAC name is 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione
• PubChem CID: 158075928
• Molecular Formula: C30H21Cl2F2N3O8
• Molecular Weight: 660.41 g/mol
• Exact Mass: 659.07
• IUPAC Name: 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione
• SMILES: CCOc1c(Nc2cccc(F)c2Cl)c(=O)c1=O.COc1c(Nc2c(Nc3cccc(F)c3Cl)c(=O)c2=O)cccc1C(=O)O
• InChI: InChI=1S/C18H12ClFN2O5.C12H9ClFNO3/c1-27-17-8(18(25)26)4-2-7-11(17)22-14-13(15(23)16(14)24)21-10-6-3-5-9(20)12(10)19;1-2-18-12-9(10(16)11(12)17)15-7-5-3-4-6(14)8(7)13/h2-7,21-22H,1H3,(H,25,26);3-5,15H,2H2,1H3
• InChIKey: FMJHULQOMQSXNT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 160.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.41
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione (CID 158075928) is 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione is CCOc1c(Nc2cccc(F)c2Cl)c(=O)c1=O.COc1c(Nc2c(Nc3cccc(F)c3Cl)c(=O)c2=O)cccc1C(=O)O.

What is the InChIKey of 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione?

The InChIKey is FMJHULQOMQSXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O5.C12H9ClFNO3/c1-27-17-8(18(25)26)4-2-7-11(17)22-14-13(15(23)16(14)24)21-10-6-3-5-9(20)12(10)19;1-2-18-12-9(10(16)11(12)17)15-7-5-3-4-6(14)8(7)13/h2-7,21-22H,1H3,(H,25,26);3-5,15H,2H2,1H3.

What are the key properties of 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione?

3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione has a molecular weight of 660.41 g/mol, XLogP of 5.49, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 158075928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).