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

C25H17FNNaO3 — CID 23699195

IUPACsodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILESCOc1cccc(-c2ccc3c(c2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1.[Na+]
InChIInChI=1S/C25H18FNO3.Na/c1-30-18-4-2-3-14(12-18)15-5-8-19-16(11-15)6-9-20-23(25(28)29)21-13-17(26)7-10-22(21)27-24(19)20;/h2-5,7-8,10-13H,6,9H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyCDLUDSPDBHHBGT-UHFFFAOYSA-M
MW421.40 g/mol
LogP1.18
Rot. Bonds3

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

sodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate (PubChem CID 23699195) has the molecular formula C25H17FNNaO3 and a molecular weight of 421.40 g/mol. Its IUPAC name is sodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate.

Molecular Properties

Compound Namesodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
PubChem CID23699195
Molecular FormulaC25H17FNNaO3
Molecular Weight421.40 g/mol
Exact Mass421.11
IUPAC Namesodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILESCOc1cccc(-c2ccc3c(c2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1.[Na+]
InChIInChI=1S/C25H18FNO3.Na/c1-30-18-4-2-3-14(12-18)15-5-8-19-16(11-15)6-9-20-23(25(28)29)21-13-17(26)7-10-22(21)27-24(19)20;/h2-5,7-8,10-13H,6,9H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyCDLUDSPDBHHBGT-UHFFFAOYSA-M
XLogP1.18
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate?
The IUPAC name of sodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate (CID 23699195) is sodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate.
What is the SMILES notation for sodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate?
The canonical SMILES for sodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate is COc1cccc(-c2ccc3c(c2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate?
The InChIKey is CDLUDSPDBHHBGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18FNO3.Na/c1-30-18-4-2-3-14(12-18)15-5-8-19-16(11-15)6-9-20-23(25(28)29)21-13-17(26)7-10-22(21)27-24(19)20;/h2-5,7-8,10-13H,6,9H2,1H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate?
sodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate has a molecular weight of 421.40 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-fluoro-3-(3-methoxyphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate is sourced from PubChem (CID 23699195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).