methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate

C33H37NO4 — CID 15995617

IUPACmethyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C33H37NO4/c1-20-7-9-21(10-8-20)19-34-24-15-32(2,3)17-26(35)29(24)28(22-11-13-23(14-12-22)31(37)38-6)30-25(34)16-33(4,5)18-27(30)36/h7-14,28H,15-19H2,1-6H3
InChIKeyYYLHSMSANAXIEG-UHFFFAOYSA-N
MW511.66 g/mol
LogP6.67
Rot. Bonds4

About methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate

methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate (PubChem CID 15995617) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
PubChem CID15995617
Molecular FormulaC33H37NO4
Molecular Weight511.66 g/mol
Exact Mass511.27
IUPAC Namemethyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C33H37NO4/c1-20-7-9-21(10-8-20)19-34-24-15-32(2,3)17-26(35)29(24)28(22-11-13-23(14-12-22)31(37)38-6)30-25(34)16-33(4,5)18-27(30)36/h7-14,28H,15-19H2,1-6H3
InChIKeyYYLHSMSANAXIEG-UHFFFAOYSA-N
XLogP6.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate?
The IUPAC name of methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate (CID 15995617) is methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate.
What is the SMILES notation for methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate?
The canonical SMILES for methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate is COC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate?
The InChIKey is YYLHSMSANAXIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4/c1-20-7-9-21(10-8-20)19-34-24-15-32(2,3)17-26(35)29(24)28(22-11-13-23(14-12-22)31(37)38-6)30-25(34)16-33(4,5)18-27(30)36/h7-14,28H,15-19H2,1-6H3.
What are the key properties of methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate?
methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate has a molecular weight of 511.66 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate is sourced from PubChem (CID 15995617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).