[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate

C28H24BrFN2O4 — CID 175017103

IUPAC[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(OC)ccc(F)c1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C28H24BrFN2O4/c1-4-8-23(33)36-27-22(35-3)14-12-20(30)26(27)32-28(34)24-16(2)25(17-9-6-5-7-10-17)31-21-13-11-18(29)15-19(21)24/h5-7,9-15H,4,8H2,1-3H3,(H,32,34)
InChIKeyIETQIEGIGOFGFO-UHFFFAOYSA-N
MW551.41 g/mol
LogP7.08
Rot. Bonds7

About [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate

[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate (PubChem CID 175017103) has the molecular formula C28H24BrFN2O4 and a molecular weight of 551.41 g/mol. Its IUPAC name is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate.

Molecular Properties

Compound Name[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate
PubChem CID175017103
Molecular FormulaC28H24BrFN2O4
Molecular Weight551.41 g/mol
Exact Mass550.09
IUPAC Name[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(OC)ccc(F)c1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C28H24BrFN2O4/c1-4-8-23(33)36-27-22(35-3)14-12-20(30)26(27)32-28(34)24-16(2)25(17-9-6-5-7-10-17)31-21-13-11-18(29)15-19(21)24/h5-7,9-15H,4,8H2,1-3H3,(H,32,34)
InChIKeyIETQIEGIGOFGFO-UHFFFAOYSA-N
XLogP7.08
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.41
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-6-methoxyphenyl] butanoate?
The IUPAC name of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate (CID 175017103) is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate.
What is the SMILES notation for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate?
The canonical SMILES for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate is CCCC(=O)Oc1c(OC)ccc(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-fluoro-6-methoxyphenyl] butanoate?
The InChIKey is IETQIEGIGOFGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrFN2O4/c1-4-8-23(33)36-27-22(35-3)14-12-20(30)26(27)32-28(34)24-16(2)25(17-9-6-5-7-10-17)31-21-13-11-18(29)15-19(21)24/h5-7,9-15H,4,8H2,1-3H3,(H,32,34).
What are the key properties of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate?
[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate has a molecular weight of 551.41 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluoro-6-methoxyphenyl] butanoate is sourced from PubChem (CID 175017103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).