butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate

C29H37NO4 — CID 12062747

IUPACbutyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(C)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C29H37NO4/c1-7-8-13-34-27(33)19-9-11-20(12-10-19)30-21-14-28(3,4)16-23(31)25(21)18(2)26-22(30)15-29(5,6)17-24(26)32/h9-12,18H,7-8,13-17H2,1-6H3
InChIKeyBXLBYBZNFMUSNK-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.39
Rot. Bonds5

About butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate

butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate (PubChem CID 12062747) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate
PubChem CID12062747
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Namebutyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(C)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C29H37NO4/c1-7-8-13-34-27(33)19-9-11-20(12-10-19)30-21-14-28(3,4)16-23(31)25(21)18(2)26-22(30)15-29(5,6)17-24(26)32/h9-12,18H,7-8,13-17H2,1-6H3
InChIKeyBXLBYBZNFMUSNK-UHFFFAOYSA-N
XLogP6.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

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butyl 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11881578
butyl 4-[(3aS,5R,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11880308
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butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 122707194
butyl 4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98277176
butyl 4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate?
The IUPAC name of butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate (CID 12062747) is butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate.
What is the SMILES notation for butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate?
The canonical SMILES for butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate is CCCCOC(=O)c1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(C)C3=C2CC(C)(C)CC3=O)cc1.
What is the InChIKey of butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate?
The InChIKey is BXLBYBZNFMUSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4/c1-7-8-13-34-27(33)19-9-11-20(12-10-19)30-21-14-28(3,4)16-23(31)25(21)18(2)26-22(30)15-29(5,6)17-24(26)32/h9-12,18H,7-8,13-17H2,1-6H3.
What are the key properties of butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate?
butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate has a molecular weight of 463.62 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate is sourced from PubChem (CID 12062747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).