2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid

C28H24ClN3O7 — CID 129150743

About 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid

2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid (PubChem CID 129150743) has the molecular formula C28H24ClN3O7 and a molecular weight of 549.97 g/mol. Its IUPAC name is 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid
• PubChem CID: 129150743
• Molecular Formula: C28H24ClN3O7
• Molecular Weight: 549.97 g/mol
• Exact Mass: 549.13
• IUPAC Name: 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid
• SMILES: CCC(Nc1c(Nc2ccc(Cl)c3c2C(=O)N(c2ccc(OC)cc2C(=O)O)C3)c(=O)c1=O)c1ccc(C)o1
• InChI: InChI=1S/C28H24ClN3O7/c1-4-18(21-10-5-13(2)39-21)30-23-24(26(34)25(23)33)31-19-8-7-17(29)16-12-32(27(35)22(16)19)20-9-6-14(38-3)11-15(20)28(36)37/h5-11,18,30-31H,4,12H2,1-3H3,(H,36,37)
• InChIKey: JKAFIFIPPNZOLZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 138.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.97
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid?

The IUPAC name of 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid (CID 129150743) is 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid?

The canonical SMILES for 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid is CCC(Nc1c(Nc2ccc(Cl)c3c2C(=O)N(c2ccc(OC)cc2C(=O)O)C3)c(=O)c1=O)c1ccc(C)o1.

What is the InChIKey of 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid?

The InChIKey is JKAFIFIPPNZOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O7/c1-4-18(21-10-5-13(2)39-21)30-23-24(26(34)25(23)33)31-19-8-7-17(29)16-12-32(27(35)22(16)19)20-9-6-14(38-3)11-15(20)28(36)37/h5-11,18,30-31H,4,12H2,1-3H3,(H,36,37).

What are the key properties of 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid?

2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid has a molecular weight of 549.97 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid is sourced from PubChem (CID 129150743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).