5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline

C26H20Cl2FN2O4S- — CID 175003395

IUPAC5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline
SMILESCC(C)(C)c1ccc(N(c2ccc(Cl)c(Cl)c2-c2ccc(C(=O)O)c3ncccc23)S(=O)[O-])cc1F
InChIInChI=1S/C26H21Cl2FN2O4S/c1-26(2,3)18-9-6-14(13-20(18)29)31(36(34)35)21-11-10-19(27)23(28)22(21)15-7-8-17(25(32)33)24-16(15)5-4-12-30-24/h4-13H,1-3H3,(H,32,33)(H,34,35)/p-1
InChIKeyAPUWLACVFBSBDV-UHFFFAOYSA-M
MW546.43 g/mol
LogP7.28
Rot. Bonds5

About 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline

5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline (PubChem CID 175003395) has the molecular formula C26H20Cl2FN2O4S- and a molecular weight of 546.43 g/mol. Its IUPAC name is 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline.

Molecular Properties

Compound Name5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline
PubChem CID175003395
Molecular FormulaC26H20Cl2FN2O4S-
Molecular Weight546.43 g/mol
Exact Mass545.05
IUPAC Name5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline
SMILESCC(C)(C)c1ccc(N(c2ccc(Cl)c(Cl)c2-c2ccc(C(=O)O)c3ncccc23)S(=O)[O-])cc1F
InChIInChI=1S/C26H21Cl2FN2O4S/c1-26(2,3)18-9-6-14(13-20(18)29)31(36(34)35)21-11-10-19(27)23(28)22(21)15-7-8-17(25(32)33)24-16(15)5-4-12-30-24/h4-13H,1-3H3,(H,32,33)(H,34,35)/p-1
InChIKeyAPUWLACVFBSBDV-UHFFFAOYSA-M
XLogP7.28
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.43
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline?
The IUPAC name of 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline (CID 175003395) is 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline.
What is the SMILES notation for 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline?
The canonical SMILES for 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline is CC(C)(C)c1ccc(N(c2ccc(Cl)c(Cl)c2-c2ccc(C(=O)O)c3ncccc23)S(=O)[O-])cc1F.
What is the InChIKey of 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline?
The InChIKey is APUWLACVFBSBDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21Cl2FN2O4S/c1-26(2,3)18-9-6-14(13-20(18)29)31(36(34)35)21-11-10-19(27)23(28)22(21)15-7-8-17(25(32)33)24-16(15)5-4-12-30-24/h4-13H,1-3H3,(H,32,33)(H,34,35)/p-1.
What are the key properties of 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline?
5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline has a molecular weight of 546.43 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline is sourced from PubChem (CID 175003395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).