(4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate

C48H45F6NO8S2 — CID 166673042

IUPAC(4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate
SMILESCOC(=O)c1cc(C)c(OC(=O)c2c3cc(OCCCSOC(c4ccc(C)cc4)C(F)(F)F)ccc3nc3ccc(OCCCSOC(c4ccc(C)cc4)C(F)(F)F)cc23)c(C)c1
InChIInChI=1S/C48H45F6NO8S2/c1-28-8-12-32(13-9-28)43(47(49,50)51)62-64-22-6-20-59-35-16-18-39-37(26-35)41(46(57)61-42-30(3)24-34(25-31(42)4)45(56)58-5)38-27-36(17-19-40(38)55-39)60-21-7-23-65-63-44(48(52,53)54)33-14-10-29(2)11-15-33/h8-19,24-27,43-44H,6-7,20-23H2,1-5H3
InChIKeyLGGMLKUZZXJZRT-UHFFFAOYSA-N
MW942.01 g/mol
LogP13.10
Rot. Bonds19

About (4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate

(4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate (PubChem CID 166673042) has the molecular formula C48H45F6NO8S2 and a molecular weight of 942.01 g/mol. Its IUPAC name is (4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate
PubChem CID166673042
Molecular FormulaC48H45F6NO8S2
Molecular Weight942.01 g/mol
Exact Mass941.25
IUPAC Name(4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate
SMILESCOC(=O)c1cc(C)c(OC(=O)c2c3cc(OCCCSOC(c4ccc(C)cc4)C(F)(F)F)ccc3nc3ccc(OCCCSOC(c4ccc(C)cc4)C(F)(F)F)cc23)c(C)c1
InChIInChI=1S/C48H45F6NO8S2/c1-28-8-12-32(13-9-28)43(47(49,50)51)62-64-22-6-20-59-35-16-18-39-37(26-35)41(46(57)61-42-30(3)24-34(25-31(42)4)45(56)58-5)38-27-36(17-19-40(38)55-39)60-21-7-23-65-63-44(48(52,53)54)33-14-10-29(2)11-15-33/h8-19,24-27,43-44H,6-7,20-23H2,1-5H3
InChIKeyLGGMLKUZZXJZRT-UHFFFAOYSA-N
XLogP13.10
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.01
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate?
The IUPAC name of (4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate (CID 166673042) is (4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate.
What is the SMILES notation for (4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate?
The canonical SMILES for (4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate is COC(=O)c1cc(C)c(OC(=O)c2c3cc(OCCCSOC(c4ccc(C)cc4)C(F)(F)F)ccc3nc3ccc(OCCCSOC(c4ccc(C)cc4)C(F)(F)F)cc23)c(C)c1.
What is the InChIKey of (4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate?
The InChIKey is LGGMLKUZZXJZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45F6NO8S2/c1-28-8-12-32(13-9-28)43(47(49,50)51)62-64-22-6-20-59-35-16-18-39-37(26-35)41(46(57)61-42-30(3)24-34(25-31(42)4)45(56)58-5)38-27-36(17-19-40(38)55-39)60-21-7-23-65-63-44(48(52,53)54)33-14-10-29(2)11-15-33/h8-19,24-27,43-44H,6-7,20-23H2,1-5H3.
What are the key properties of (4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate?
(4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate has a molecular weight of 942.01 g/mol, XLogP of 13.10, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-bis[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylpropoxy]acridine-9-carboxylate is sourced from PubChem (CID 166673042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).