2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid

C23H27ClFNO3Si — CID 68897069

IUPAC2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(C2C=C(c3cc(Cl)ccc3F)CN2C(=O)O)c1
InChIInChI=1S/C23H27ClFNO3Si/c1-23(2,3)30(4,5)29-18-8-6-7-15(11-18)21-12-16(14-26(21)22(27)28)19-13-17(24)9-10-20(19)25/h6-13,21H,14H2,1-5H3,(H,27,28)
InChIKeyXSSYQDKXBCLCOV-UHFFFAOYSA-N
MW448.01 g/mol
LogP6.98
Rot. Bonds4

About 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid

2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 68897069) has the molecular formula C23H27ClFNO3Si and a molecular weight of 448.01 g/mol. Its IUPAC name is 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID68897069
Molecular FormulaC23H27ClFNO3Si
Molecular Weight448.01 g/mol
Exact Mass447.14
IUPAC Name2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(C2C=C(c3cc(Cl)ccc3F)CN2C(=O)O)c1
InChIInChI=1S/C23H27ClFNO3Si/c1-23(2,3)30(4,5)29-18-8-6-7-15(11-18)21-12-16(14-26(21)22(27)28)19-13-17(24)9-10-20(19)25/h6-13,21H,14H2,1-5H3,(H,27,28)
InChIKeyXSSYQDKXBCLCOV-UHFFFAOYSA-N
XLogP6.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid (CID 68897069) is 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid is CC(C)(C)[Si](C)(C)Oc1cccc(C2C=C(c3cc(Cl)ccc3F)CN2C(=O)O)c1.
What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is XSSYQDKXBCLCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO3Si/c1-23(2,3)30(4,5)29-18-8-6-7-15(11-18)21-12-16(14-26(21)22(27)28)19-13-17(24)9-10-20(19)25/h6-13,21H,14H2,1-5H3,(H,27,28).
What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 448.01 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 68897069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).