3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione

C30H32N2O5 — CID 57078971

IUPAC3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2C(=NC3CC(C)(C)CC(=O)C3=C2c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)C1
InChIInChI=1S/C30H32N2O5/c1-29(2)13-20-27(23(33)15-29)26(28-21(31-20)14-30(3,4)16-24(28)34)19-10-11-22(32(35)36)25(12-19)37-17-18-8-6-5-7-9-18/h5-12,20,28H,13-17H2,1-4H3
InChIKeyBOEKKQDNXHUVRT-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.14
Rot. Bonds5

About 3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione

3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione (PubChem CID 57078971) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione
PubChem CID57078971
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2C(=NC3CC(C)(C)CC(=O)C3=C2c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)C1
InChIInChI=1S/C30H32N2O5/c1-29(2)13-20-27(23(33)15-29)26(28-21(31-20)14-30(3,4)16-24(28)34)19-10-11-22(32(35)36)25(12-19)37-17-18-8-6-5-7-9-18/h5-12,20,28H,13-17H2,1-4H3
InChIKeyBOEKKQDNXHUVRT-UHFFFAOYSA-N
XLogP6.14
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione (CID 57078971) is 3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione is CC1(C)CC(=O)C2C(=NC3CC(C)(C)CC(=O)C3=C2c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)C1.
What is the InChIKey of 3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione?
The InChIKey is BOEKKQDNXHUVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-29(2)13-20-27(23(33)15-29)26(28-21(31-20)14-30(3,4)16-24(28)34)19-10-11-22(32(35)36)25(12-19)37-17-18-8-6-5-7-9-18/h5-12,20,28H,13-17H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione?
3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione has a molecular weight of 500.60 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione is sourced from PubChem (CID 57078971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).