9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C28H29NO4 — CID 1022997

IUPAC9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1
InChIInChI=1S/C28H29NO4/c1-2-32-25-16-19(14-15-24(25)33-17-18-8-4-3-5-9-18)26-27-20(10-6-12-22(27)30)29-21-11-7-13-23(31)28(21)26/h3-5,8-9,14-16,26,29H,2,6-7,10-13,17H2,1H3
InChIKeyWBYPPWIYOVLUKO-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.37
Rot. Bonds6

About 9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 1022997) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID1022997
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1
InChIInChI=1S/C28H29NO4/c1-2-32-25-16-19(14-15-24(25)33-17-18-8-4-3-5-9-18)26-27-20(10-6-12-22(27)30)29-21-11-7-13-23(31)28(21)26/h3-5,8-9,14-16,26,29H,2,6-7,10-13,17H2,1H3
InChIKeyWBYPPWIYOVLUKO-UHFFFAOYSA-N
XLogP5.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 1022997) is 9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1.
What is the InChIKey of 9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is WBYPPWIYOVLUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-2-32-25-16-19(14-15-24(25)33-17-18-8-4-3-5-9-18)26-27-20(10-6-12-22(27)30)29-21-11-7-13-23(31)28(21)26/h3-5,8-9,14-16,26,29H,2,6-7,10-13,17H2,1H3.
What are the key properties of 9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 443.54 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-ethoxy-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 1022997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).