3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid

C27H25F2NO4Si — CID 175362557

IUPAC3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid
SMILESCOC(=O)c1cc(C#C[Si](C)(C)C)ccc1CNc1c(F)c(-c2ccccc2)cc(F)c1C(=O)O
InChIInChI=1S/C27H25F2NO4Si/c1-34-27(33)21-14-17(12-13-35(2,3)4)10-11-19(21)16-30-25-23(26(31)32)22(28)15-20(24(25)29)18-8-6-5-7-9-18/h5-11,14-15,30H,16H2,1-4H3,(H,31,32)
InChIKeyVNHFBDXAEFAEKB-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.96
Rot. Bonds6

About 3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid

3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid (PubChem CID 175362557) has the molecular formula C27H25F2NO4Si and a molecular weight of 493.58 g/mol. Its IUPAC name is 3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid.

Molecular Properties

Compound Name3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid
PubChem CID175362557
Molecular FormulaC27H25F2NO4Si
Molecular Weight493.58 g/mol
Exact Mass493.15
IUPAC Name3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid
SMILESCOC(=O)c1cc(C#C[Si](C)(C)C)ccc1CNc1c(F)c(-c2ccccc2)cc(F)c1C(=O)O
InChIInChI=1S/C27H25F2NO4Si/c1-34-27(33)21-14-17(12-13-35(2,3)4)10-11-19(21)16-30-25-23(26(31)32)22(28)15-20(24(25)29)18-8-6-5-7-9-18/h5-11,14-15,30H,16H2,1-4H3,(H,31,32)
InChIKeyVNHFBDXAEFAEKB-UHFFFAOYSA-N
XLogP5.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid?
The IUPAC name of 3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid (CID 175362557) is 3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid.
What is the SMILES notation for 3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid?
The canonical SMILES for 3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid is COC(=O)c1cc(C#C[Si](C)(C)C)ccc1CNc1c(F)c(-c2ccccc2)cc(F)c1C(=O)O.
What is the InChIKey of 3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid?
The InChIKey is VNHFBDXAEFAEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO4Si/c1-34-27(33)21-14-17(12-13-35(2,3)4)10-11-19(21)16-30-25-23(26(31)32)22(28)15-20(24(25)29)18-8-6-5-7-9-18/h5-11,14-15,30H,16H2,1-4H3,(H,31,32).
What are the key properties of 3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid?
3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid has a molecular weight of 493.58 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-[[2-methoxycarbonyl-4-(2-trimethylsilylethynyl)phenyl]methylamino]-4-phenylbenzoic acid is sourced from PubChem (CID 175362557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).