2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid

C23H26F3NO4 — CID 71166959

IUPAC2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid
SMILESO=C(O)Cc1cccc2c1CCC(CCCNCCc1ccc(OC(F)(F)F)cc1)O2
InChIInChI=1S/C23H26F3NO4/c24-23(25,26)31-19-8-6-16(7-9-19)12-14-27-13-2-4-18-10-11-20-17(15-22(28)29)3-1-5-21(20)30-18/h1,3,5-9,18,27H,2,4,10-15H2,(H,28,29)
InChIKeyNCXLWVMVUGGZEU-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.52
Rot. Bonds10

About 2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid

2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid (PubChem CID 71166959) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid
PubChem CID71166959
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid
SMILESO=C(O)Cc1cccc2c1CCC(CCCNCCc1ccc(OC(F)(F)F)cc1)O2
InChIInChI=1S/C23H26F3NO4/c24-23(25,26)31-19-8-6-16(7-9-19)12-14-27-13-2-4-18-10-11-20-17(15-22(28)29)3-1-5-21(20)30-18/h1,3,5-9,18,27H,2,4,10-15H2,(H,28,29)
InChIKeyNCXLWVMVUGGZEU-UHFFFAOYSA-N
XLogP4.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid?
The IUPAC name of 2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid (CID 71166959) is 2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid is O=C(O)Cc1cccc2c1CCC(CCCNCCc1ccc(OC(F)(F)F)cc1)O2.
What is the InChIKey of 2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid?
The InChIKey is NCXLWVMVUGGZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c24-23(25,26)31-19-8-6-16(7-9-19)12-14-27-13-2-4-18-10-11-20-17(15-22(28)29)3-1-5-21(20)30-18/h1,3,5-9,18,27H,2,4,10-15H2,(H,28,29).
What are the key properties of 2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid?
2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid has a molecular weight of 437.46 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetic acid is sourced from PubChem (CID 71166959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).