sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate

C25H17FNNaO2 — CID 23671800

IUPACsodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILESCc1ccc(-c2ccc3c(c2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C25H18FNO2.Na/c1-14-2-4-15(5-3-14)16-6-9-19-17(12-16)7-10-20-23(25(28)29)21-13-18(26)8-11-22(21)27-24(19)20;/h2-6,8-9,11-13H,7,10H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyLKYMCVIQHBQMFA-UHFFFAOYSA-M
MW405.40 g/mol
LogP1.48
Rot. Bonds2

About sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate

sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate (PubChem CID 23671800) has the molecular formula C25H17FNNaO2 and a molecular weight of 405.40 g/mol. Its IUPAC name is sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate.

Molecular Properties

Compound Namesodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
PubChem CID23671800
Molecular FormulaC25H17FNNaO2
Molecular Weight405.40 g/mol
Exact Mass405.11
IUPAC Namesodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILESCc1ccc(-c2ccc3c(c2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C25H18FNO2.Na/c1-14-2-4-15(5-3-14)16-6-9-19-17(12-16)7-10-20-23(25(28)29)21-13-18(26)8-11-22(21)27-24(19)20;/h2-6,8-9,11-13H,7,10H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyLKYMCVIQHBQMFA-UHFFFAOYSA-M
XLogP1.48
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Cinchophen
CID 8593
Brequinar
CID 57030
Neocinchophen
CID 68089
Tetrophan
CID 120171
Brequinar Analog
CID 1543
3-Methyl-2-phenylquinoline-4-carboxylic acid
CID 673710
6-Methyl-2-phenylquinoline-4-carboxylic acid
CID 698707
2-([1,1'-Biphenyl]-4-yl)quinoline-4-carboxylic Acid
CID 2063288
Acridine-9-carboxylic acid
CID 94721
Brequinar Sodium
CID 23663964
2-(Naphthalen-1-yl)quinoline-4-carboxylic acid
CID 230606
2-(4-Cyclohexylphenyl)quinoline-4-carboxylic acid
CID 1830299

Frequently Asked Questions

What is the IUPAC name of sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate?
The IUPAC name of sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate (CID 23671800) is sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate.
What is the SMILES notation for sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate?
The canonical SMILES for sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate is Cc1ccc(-c2ccc3c(c2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate?
The InChIKey is LKYMCVIQHBQMFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18FNO2.Na/c1-14-2-4-15(5-3-14)16-6-9-19-17(12-16)7-10-20-23(25(28)29)21-13-18(26)8-11-22(21)27-24(19)20;/h2-6,8-9,11-13H,7,10H2,1H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate?
sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate has a molecular weight of 405.40 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate is sourced from PubChem (CID 23671800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).