4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid

C40H51ClN2O7 — CID 21436954

About 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid

4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid (PubChem CID 21436954) has the molecular formula C40H51ClN2O7 and a molecular weight of 707.31 g/mol. Its IUPAC name is 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid
• PubChem CID: 21436954
• Molecular Formula: C40H51ClN2O7
• Molecular Weight: 707.31 g/mol
• Exact Mass: 706.34
• IUPAC Name: 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(NC(=O)C(Cl)(Oc3ccc(C(=O)O)cc3)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C40H51ClN2O7/c1-10-38(6,7)27-19-22-32(31(24-27)39(8,9)11-2)49-23-13-16-33(44)42-28-14-12-15-29(25-28)43-36(48)40(41,35(47)37(3,4)5)50-30-20-17-26(18-21-30)34(45)46/h12,14-15,17-22,24-25H,10-11,13,16,23H2,1-9H3,(H,42,44)(H,43,48)(H,45,46)
• InChIKey: VOPSVBLYEASSGX-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.31
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid?

The IUPAC name of 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid (CID 21436954) is 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid.

What is the SMILES notation for 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid?

The canonical SMILES for 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid is CCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(NC(=O)C(Cl)(Oc3ccc(C(=O)O)cc3)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1.

What is the InChIKey of 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid?

The InChIKey is VOPSVBLYEASSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51ClN2O7/c1-10-38(6,7)27-19-22-32(31(24-27)39(8,9)11-2)49-23-13-16-33(44)42-28-14-12-15-29(25-28)43-36(48)40(41,35(47)37(3,4)5)50-30-20-17-26(18-21-30)34(45)46/h12,14-15,17-22,24-25H,10-11,13,16,23H2,1-9H3,(H,42,44)(H,43,48)(H,45,46).

What are the key properties of 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid?

4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid has a molecular weight of 707.31 g/mol, XLogP of 9.13, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid is sourced from PubChem (CID 21436954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).