9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C42H46FNO4 — CID 126075321

IUPAC9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESC=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C42H46FNO4/c1-7-11-29-20-30(21-36(47-6)40(29)48-26-28-14-16-31(43)17-15-28)37-38-32(22-41(2,3)24-34(38)45)44(19-18-27-12-9-8-10-13-27)33-23-42(4,5)25-35(46)39(33)37/h7-10,12-17,20-21,37H,1,11,18-19,22-26H2,2-6H3
InChIKeySWGKLMZFHIEDMO-UHFFFAOYSA-N
MW647.83 g/mol
LogP9.07
Rot. Bonds10

About 9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126075321) has the molecular formula C42H46FNO4 and a molecular weight of 647.83 g/mol. Its IUPAC name is 9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID126075321
Molecular FormulaC42H46FNO4
Molecular Weight647.83 g/mol
Exact Mass647.34
IUPAC Name9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESC=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C42H46FNO4/c1-7-11-29-20-30(21-36(47-6)40(29)48-26-28-14-16-31(43)17-15-28)37-38-32(22-41(2,3)24-34(38)45)44(19-18-27-12-9-8-10-13-27)33-23-42(4,5)25-35(46)39(33)37/h7-10,12-17,20-21,37H,1,11,18-19,22-26H2,2-6H3
InChIKeySWGKLMZFHIEDMO-UHFFFAOYSA-N
XLogP9.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126075321) is 9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCc1ccc(F)cc1.
What is the InChIKey of 9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is SWGKLMZFHIEDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46FNO4/c1-7-11-29-20-30(21-36(47-6)40(29)48-26-28-14-16-31(43)17-15-28)37-38-32(22-41(2,3)24-34(38)45)44(19-18-27-12-9-8-10-13-27)33-23-42(4,5)25-35(46)39(33)37/h7-10,12-17,20-21,37H,1,11,18-19,22-26H2,2-6H3.
What are the key properties of 9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 647.83 g/mol, XLogP of 9.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126075321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).