[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate

C26H20BrFN2O3 — CID 146368485

IUPAC[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C26H20BrFN2O3/c1-3-22(31)33-21-11-7-10-19(28)25(21)30-26(32)23-15(2)24(16-8-5-4-6-9-16)29-20-13-12-17(27)14-18(20)23/h4-14H,3H2,1-2H3,(H,30,32)
InChIKeyIUNJCMPUFIYVAO-UHFFFAOYSA-N
MW507.36 g/mol
LogP6.68
Rot. Bonds5

About [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate

[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate (PubChem CID 146368485) has the molecular formula C26H20BrFN2O3 and a molecular weight of 507.36 g/mol. Its IUPAC name is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate.

Molecular Properties

Compound Name[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate
PubChem CID146368485
Molecular FormulaC26H20BrFN2O3
Molecular Weight507.36 g/mol
Exact Mass506.06
IUPAC Name[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C26H20BrFN2O3/c1-3-22(31)33-21-11-7-10-19(28)25(21)30-26(32)23-15(2)24(16-8-5-4-6-9-16)29-20-13-12-17(27)14-18(20)23/h4-14H,3H2,1-2H3,(H,30,32)
InChIKeyIUNJCMPUFIYVAO-UHFFFAOYSA-N
XLogP6.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.36
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate?
The IUPAC name of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate (CID 146368485) is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate.
What is the SMILES notation for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate?
The canonical SMILES for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate is CCC(=O)Oc1cccc(F)c1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12.
What is the InChIKey of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate?
The InChIKey is IUNJCMPUFIYVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrFN2O3/c1-3-22(31)33-21-11-7-10-19(28)25(21)30-26(32)23-15(2)24(16-8-5-4-6-9-16)29-20-13-12-17(27)14-18(20)23/h4-14H,3H2,1-2H3,(H,30,32).
What are the key properties of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate?
[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate has a molecular weight of 507.36 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorophenyl] propanoate is sourced from PubChem (CID 146368485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).