2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid

C24H15F6NO3 — CID 23118682

IUPAC2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2-c2ccccc2N1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H15F6NO3/c25-23(26,27)14-9-13(10-15(11-14)24(28,29)30)22(34)31-19-8-4-3-6-17(19)16-5-1-2-7-18(16)20(31)12-21(32)33/h1-11,20H,12H2,(H,32,33)
InChIKeyIGLZAMYQYKTCIV-UHFFFAOYSA-N
MW479.38 g/mol
LogP6.57
Rot. Bonds3

About 2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid

2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid (PubChem CID 23118682) has the molecular formula C24H15F6NO3 and a molecular weight of 479.38 g/mol. Its IUPAC name is 2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid
PubChem CID23118682
Molecular FormulaC24H15F6NO3
Molecular Weight479.38 g/mol
Exact Mass479.10
IUPAC Name2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2-c2ccccc2N1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H15F6NO3/c25-23(26,27)14-9-13(10-15(11-14)24(28,29)30)22(34)31-19-8-4-3-6-17(19)16-5-1-2-7-18(16)20(31)12-21(32)33/h1-11,20H,12H2,(H,32,33)
InChIKeyIGLZAMYQYKTCIV-UHFFFAOYSA-N
XLogP6.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid?
The IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid (CID 23118682) is 2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid?
The canonical SMILES for 2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid is O=C(O)CC1c2ccccc2-c2ccccc2N1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid?
The InChIKey is IGLZAMYQYKTCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6NO3/c25-23(26,27)14-9-13(10-15(11-14)24(28,29)30)22(34)31-19-8-4-3-6-17(19)16-5-1-2-7-18(16)20(31)12-21(32)33/h1-11,20H,12H2,(H,32,33).
What are the key properties of 2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid?
2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid has a molecular weight of 479.38 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis(trifluoromethyl)benzoyl]-6H-phenanthridin-6-yl]acetic acid is sourced from PubChem (CID 23118682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).