2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid

C21H16F3NO4 — CID 24986057

IUPAC2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCOc2cc(Oc3ccnc4cc(C(F)(F)F)ccc34)ccc21
InChIInChI=1S/C21H16F3NO4/c22-21(23,24)13-1-3-16-17(10-13)25-7-5-18(16)29-14-2-4-15-12(9-20(26)27)6-8-28-19(15)11-14/h1-5,7,10-12H,6,8-9H2,(H,26,27)/t12-/m0/s1
InChIKeyDUEXMUSLWHRKCA-LBPRGKRZSA-N
MW403.36 g/mol
LogP5.39
Rot. Bonds4

About 2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid

2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid (PubChem CID 24986057) has the molecular formula C21H16F3NO4 and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid
PubChem CID24986057
Molecular FormulaC21H16F3NO4
Molecular Weight403.36 g/mol
Exact Mass403.10
IUPAC Name2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCOc2cc(Oc3ccnc4cc(C(F)(F)F)ccc34)ccc21
InChIInChI=1S/C21H16F3NO4/c22-21(23,24)13-1-3-16-17(10-13)25-7-5-18(16)29-14-2-4-15-12(9-20(26)27)6-8-28-19(15)11-14/h1-5,7,10-12H,6,8-9H2,(H,26,27)/t12-/m0/s1
InChIKeyDUEXMUSLWHRKCA-LBPRGKRZSA-N
XLogP5.39
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid (CID 24986057) is 2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid is O=C(O)C[C@@H]1CCOc2cc(Oc3ccnc4cc(C(F)(F)F)ccc34)ccc21.
What is the InChIKey of 2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The InChIKey is DUEXMUSLWHRKCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16F3NO4/c22-21(23,24)13-1-3-16-17(10-13)25-7-5-18(16)29-14-2-4-15-12(9-20(26)27)6-8-28-19(15)11-14/h1-5,7,10-12H,6,8-9H2,(H,26,27)/t12-/m0/s1.
What are the key properties of 2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid?
2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid has a molecular weight of 403.36 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid is sourced from PubChem (CID 24986057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).