2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid

C24H22FNO2 — CID 144931389

IUPAC2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C)c3c(c2CF)-c2ccccc2CN3)cc1
InChIInChI=1S/C24H22FNO2/c1-14-7-9-16(10-8-14)22-19(11-21(27)28)15(2)24-23(20(22)12-25)18-6-4-3-5-17(18)13-26-24/h3-10,26H,11-13H2,1-2H3,(H,27,28)
InChIKeyWAMRJLVFRAUFQD-UHFFFAOYSA-N
MW375.44 g/mol
LogP5.66
Rot. Bonds4

About 2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid

2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid (PubChem CID 144931389) has the molecular formula C24H22FNO2 and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
PubChem CID144931389
Molecular FormulaC24H22FNO2
Molecular Weight375.44 g/mol
Exact Mass375.16
IUPAC Name2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C)c3c(c2CF)-c2ccccc2CN3)cc1
InChIInChI=1S/C24H22FNO2/c1-14-7-9-16(10-8-14)22-19(11-21(27)28)15(2)24-23(20(22)12-25)18-6-4-3-5-17(18)13-26-24/h3-10,26H,11-13H2,1-2H3,(H,27,28)
InChIKeyWAMRJLVFRAUFQD-UHFFFAOYSA-N
XLogP5.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid (CID 144931389) is 2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid is Cc1ccc(-c2c(CC(=O)O)c(C)c3c(c2CF)-c2ccccc2CN3)cc1.
What is the InChIKey of 2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
The InChIKey is WAMRJLVFRAUFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2/c1-14-7-9-16(10-8-14)22-19(11-21(27)28)15(2)24-23(20(22)12-25)18-6-4-3-5-17(18)13-26-24/h3-10,26H,11-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid has a molecular weight of 375.44 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).