2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid

C29H37NO6 — CID 1003480

IUPAC2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
SMILESCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OCC
InChIInChI=1S/C29H37NO6/c1-7-35-22-10-9-17(11-23(22)36-8-2)25-26-18(12-28(3,4)14-20(26)31)30(16-24(33)34)19-13-29(5,6)15-21(32)27(19)25/h9-11,25H,7-8,12-16H2,1-6H3,(H,33,34)
InChIKeyOMDWMZFBBXUSJN-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.25
Rot. Bonds7

About 2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid

2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 1003480) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
PubChem CID1003480
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Name2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
SMILESCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OCC
InChIInChI=1S/C29H37NO6/c1-7-35-22-10-9-17(11-23(22)36-8-2)25-26-18(12-28(3,4)14-20(26)31)30(16-24(33)34)19-13-29(5,6)15-21(32)27(19)25/h9-11,25H,7-8,12-16H2,1-6H3,(H,33,34)
InChIKeyOMDWMZFBBXUSJN-UHFFFAOYSA-N
XLogP5.25
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The IUPAC name of 2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 1003480) is 2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.
What is the SMILES notation for 2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The canonical SMILES for 2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OCC.
What is the InChIKey of 2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The InChIKey is OMDWMZFBBXUSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO6/c1-7-35-22-10-9-17(11-23(22)36-8-2)25-26-18(12-28(3,4)14-20(26)31)30(16-24(33)34)19-13-29(5,6)15-21(32)27(19)25/h9-11,25H,7-8,12-16H2,1-6H3,(H,33,34).
What are the key properties of 2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 495.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3,4-diethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 1003480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).