2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid

C24H21F2NO2 — CID 144676644

IUPAC2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NCc2c-3ccc(F)c2F)cc1
InChIInChI=1S/C24H21F2NO2/c1-12-4-6-15(7-5-12)21-14(3)22-16-8-9-19(25)23(26)18(16)11-27-24(22)13(2)17(21)10-20(28)29/h4-9,27H,10-11H2,1-3H3,(H,28,29)
InChIKeyVPXLRDWQDYOPFT-UHFFFAOYSA-N
MW393.43 g/mol
LogP5.78
Rot. Bonds3

About 2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid

2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid (PubChem CID 144676644) has the molecular formula C24H21F2NO2 and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
PubChem CID144676644
Molecular FormulaC24H21F2NO2
Molecular Weight393.43 g/mol
Exact Mass393.15
IUPAC Name2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NCc2c-3ccc(F)c2F)cc1
InChIInChI=1S/C24H21F2NO2/c1-12-4-6-15(7-5-12)21-14(3)22-16-8-9-19(25)23(26)18(16)11-27-24(22)13(2)17(21)10-20(28)29/h4-9,27H,10-11H2,1-3H3,(H,28,29)
InChIKeyVPXLRDWQDYOPFT-UHFFFAOYSA-N
XLogP5.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(R)2-[5-(2,5-Bis-trifluoromethyl-phenylamino)-4'-trifluoromethyl-biphenyl-3-yl]-4-methyl-pentanoic acid
CID 57754958
4-Methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
CID 25267637
4-Methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25267639
2-[3-(3,5-Difluoroanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 57754984
1,2,3,4-Tetrahydrobenzo[h]quinoline-3-carboxylic acid
CID 118947537
2-[2-(2-Fluorophenyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
CID 18959605
2-[8-Phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
CID 18959606
3-[4-(Anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid
CID 23017401
3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24989218
3-[2-fluoro-4-[(8-methyl-1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid
CID 24989219
3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 24989220
3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid
CID 24989221

Frequently Asked Questions

What is the IUPAC name of 2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid (CID 144676644) is 2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NCc2c-3ccc(F)c2F)cc1.
What is the InChIKey of 2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
The InChIKey is VPXLRDWQDYOPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO2/c1-12-4-6-15(7-5-12)21-14(3)22-16-8-9-19(25)23(26)18(16)11-27-24(22)13(2)17(21)10-20(28)29/h4-9,27H,10-11H2,1-3H3,(H,28,29).
What are the key properties of 2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid?
2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid has a molecular weight of 393.43 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144676644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).