4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

C28H25FN2O3 — CID 130405404

IUPAC4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(C(C)(C)C)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C28H25FN2O3/c1-16-24(26(32)31-23-12-10-18(27(33)34)14-21(23)29)20-15-19(28(2,3)4)11-13-22(20)30-25(16)17-8-6-5-7-9-17/h5-15H,1-4H3,(H,31,32)(H,33,34)
InChIKeyOCYFYABJSPCSCT-UHFFFAOYSA-N
MW456.52 g/mol
LogP6.60
Rot. Bonds4

About 4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 130405404) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID130405404
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(C(C)(C)C)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C28H25FN2O3/c1-16-24(26(32)31-23-12-10-18(27(33)34)14-21(23)29)20-15-19(28(2,3)4)11-13-22(20)30-25(16)17-8-6-5-7-9-17/h5-15H,1-4H3,(H,31,32)(H,33,34)
InChIKeyOCYFYABJSPCSCT-UHFFFAOYSA-N
XLogP6.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 445091
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CID 1543
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CID 3159812
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CID 698707
CID 698707
CID 230606
CID 230606
CID 118191092
CID 118191092
CID 118191094
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CID 149241
CID 149241
CID 778217
CID 778217

Frequently Asked Questions

What is the IUPAC name of 4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (CID 130405404) is 4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is Cc1c(-c2ccccc2)nc2ccc(C(C)(C)C)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is OCYFYABJSPCSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-16-24(26(32)31-23-12-10-18(27(33)34)14-21(23)29)20-15-19(28(2,3)4)11-13-22(20)30-25(16)17-8-6-5-7-9-17/h5-15H,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 456.52 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-tert-butyl-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 130405404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).