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

C27H33NO6 — CID 1149988

IUPAC2-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H33NO6/c1-26(2)10-16-24(18(29)12-26)23(15-7-8-20(33-5)21(9-15)34-6)25-17(28(16)14-22(31)32)11-27(3,4)13-19(25)30/h7-9,23H,10-14H2,1-6H3,(H,31,32)
InChIKeyFJYSJACZCHMQAV-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.47
Rot. Bonds5

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

2-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 1149988) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is 2-[9-(3,4-dimethoxyphenyl)-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-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
PubChem CID1149988
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name2-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H33NO6/c1-26(2)10-16-24(18(29)12-26)23(15-7-8-20(33-5)21(9-15)34-6)25-17(28(16)14-22(31)32)11-27(3,4)13-19(25)30/h7-9,23H,10-14H2,1-6H3,(H,31,32)
InChIKeyFJYSJACZCHMQAV-UHFFFAOYSA-N
XLogP4.47
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(3,4-dimethoxyphenyl)-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-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 1149988) is 2-[9-(3,4-dimethoxyphenyl)-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-dimethoxyphenyl)-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-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 2-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The InChIKey is FJYSJACZCHMQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO6/c1-26(2)10-16-24(18(29)12-26)23(15-7-8-20(33-5)21(9-15)34-6)25-17(28(16)14-22(31)32)11-27(3,4)13-19(25)30/h7-9,23H,10-14H2,1-6H3,(H,31,32).
What are the key properties of 2-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
2-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 467.56 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 1149988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).