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

C24H21F2NO2 — CID 144931951

IUPAC2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C)c3c(c2C(F)F)-c2ccccc2CN3)cc1
InChIInChI=1S/C24H21F2NO2/c1-13-7-9-15(10-8-13)20-18(11-19(28)29)14(2)23-21(22(20)24(25)26)17-6-4-3-5-16(17)12-27-23/h3-10,24,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyQQVHUSGFQLLOEZ-UHFFFAOYSA-N
MW393.43 g/mol
LogP6.13
Rot. Bonds4

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

2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid (PubChem CID 144931951) has the molecular formula C24H21F2NO2 and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
PubChem CID144931951
Molecular FormulaC24H21F2NO2
Molecular Weight393.43 g/mol
Exact Mass393.15
IUPAC Name2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C)c3c(c2C(F)F)-c2ccccc2CN3)cc1
InChIInChI=1S/C24H21F2NO2/c1-13-7-9-15(10-8-13)20-18(11-19(28)29)14(2)23-21(22(20)24(25)26)17-6-4-3-5-16(17)12-27-23/h3-10,24,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyQQVHUSGFQLLOEZ-UHFFFAOYSA-N
XLogP6.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid (CID 144931951) is 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid is Cc1ccc(-c2c(CC(=O)O)c(C)c3c(c2C(F)F)-c2ccccc2CN3)cc1.
What is the InChIKey of 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
The InChIKey is QQVHUSGFQLLOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO2/c1-13-7-9-15(10-8-13)20-18(11-19(28)29)14(2)23-21(22(20)24(25)26)17-6-4-3-5-16(17)12-27-23/h3-10,24,27H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid has a molecular weight of 393.43 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).