VOQJZHXHZQBUQP-UHFFFAOYSA-N

C₃₀H₂₇F₅N₂O₇ — CID 118872855

About VOQJZHXHZQBUQP-UHFFFAOYSA-N

VOQJZHXHZQBUQP-UHFFFAOYSA-N (PubChem CID 118872855) has the molecular formula C₃₀H₂₇F₅N₂O₇ and a molecular weight of 622.54 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: VOQJZHXHZQBUQP-UHFFFAOYSA-N
• PubChem CID: 118872855
• Molecular Formula: C₃₀H₂₇F₅N₂O₇
• Molecular Weight: 622.54 g/mol
• Exact Mass: 622.17
• IUPAC Name: 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H26F2N2O5.C2HF3O2/c1-31(2)11-12-32(16-25(33)34)28(35)20-5-3-4-18(14-20)17-37-21-8-6-19(7-9-21)23-15-24(29)26(30)22-10-13-36-27(22)23;3-2(4,5)1(6)7/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,33,34);(H,6,7)
• InChIKey: VOQJZHXHZQBUQP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.54
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of VOQJZHXHZQBUQP-UHFFFAOYSA-N?

The IUPAC name of VOQJZHXHZQBUQP-UHFFFAOYSA-N (CID 118872855) is 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for VOQJZHXHZQBUQP-UHFFFAOYSA-N?

The canonical SMILES for VOQJZHXHZQBUQP-UHFFFAOYSA-N is CN(C)CCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of VOQJZHXHZQBUQP-UHFFFAOYSA-N?

The InChIKey is VOQJZHXHZQBUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O5.C2HF3O2/c1-31(2)11-12-32(16-25(33)34)28(35)20-5-3-4-18(14-20)17-37-21-8-6-19(7-9-21)23-15-24(29)26(30)22-10-13-36-27(22)23;3-2(4,5)1(6)7/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,33,34);(H,6,7).

What are the key properties of VOQJZHXHZQBUQP-UHFFFAOYSA-N?

VOQJZHXHZQBUQP-UHFFFAOYSA-N has a molecular weight of 622.54 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for VOQJZHXHZQBUQP-UHFFFAOYSA-N is sourced from PubChem (CID 118872855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118872855 — identifiers, structure, computed properties (public domain)

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