(4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid

C29H20Cl2F3NO2 — CID 171480907

IUPAC(4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC1C/C(=C\c2ccc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C29H20Cl2F3NO2/c1-15-10-18(27-21(11-15)26(28(36)37)20-4-2-3-5-24(20)35-27)12-16-6-8-17(9-7-16)25-22(30)13-19(14-23(25)31)29(32,33)34/h2-9,12-15H,10-11H2,1H3,(H,36,37)/b18-12+
InChIKeyLZGVWRSBUFTQHB-LDADJPATSA-N
MW542.38 g/mol
LogP9.05
Rot. Bonds3

About (4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid

(4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 171480907) has the molecular formula C29H20Cl2F3NO2 and a molecular weight of 542.38 g/mol. Its IUPAC name is (4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID171480907
Molecular FormulaC29H20Cl2F3NO2
Molecular Weight542.38 g/mol
Exact Mass541.08
IUPAC Name(4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC1C/C(=C\c2ccc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C29H20Cl2F3NO2/c1-15-10-18(27-21(11-15)26(28(36)37)20-4-2-3-5-24(20)35-27)12-16-6-8-17(9-7-16)25-22(30)13-19(14-23(25)31)29(32,33)34/h2-9,12-15H,10-11H2,1H3,(H,36,37)/b18-12+
InChIKeyLZGVWRSBUFTQHB-LDADJPATSA-N
XLogP9.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.38
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4E)-4-[[4-(3,4-dichlorophenyl)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 171480887
4-[(3-fluorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4023473
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766
(2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 92968853
(4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 45463969
(2R,4Z)-4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7716509
(4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 171480906
4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3467329
(2S,4E)-4-[(2-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7984804
3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 5009990
(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 75409701
4-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4847960

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 171480907) is (4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid is CC1C/C(=C\c2ccc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of (4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is LZGVWRSBUFTQHB-LDADJPATSA-N. The full InChI is InChI=1S/C29H20Cl2F3NO2/c1-15-10-18(27-21(11-15)26(28(36)37)20-4-2-3-5-24(20)35-27)12-16-6-8-17(9-7-16)25-22(30)13-19(14-23(25)31)29(32,33)34/h2-9,12-15H,10-11H2,1H3,(H,36,37)/b18-12+.
What are the key properties of (4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
(4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 542.38 g/mol, XLogP of 9.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 171480907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).