2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate

C28H30NO5- — CID 2174271

IUPAC2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate
SMILESC#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C28H31NO5/c1-6-11-34-18-9-7-17(8-10-18)24-25-19(12-27(2,3)14-21(25)30)29(16-23(32)33)20-13-28(4,5)15-22(31)26(20)24/h1,7-10,24H,11-16H2,2-5H3,(H,32,33)/p-1
InChIKeyFBJIAXHBIRLJDM-UHFFFAOYSA-M
MW460.55 g/mol
LogP3.13
Rot. Bonds5

About 2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate

2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate (PubChem CID 2174271) has the molecular formula C28H30NO5- and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate.

Molecular Properties

Compound Name2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate
PubChem CID2174271
Molecular FormulaC28H30NO5-
Molecular Weight460.55 g/mol
Exact Mass460.21
IUPAC Name2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate
SMILESC#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C28H31NO5/c1-6-11-34-18-9-7-17(8-10-18)24-25-19(12-27(2,3)14-21(25)30)29(16-23(32)33)20-13-28(4,5)15-22(31)26(20)24/h1,7-10,24H,11-16H2,2-5H3,(H,32,33)/p-1
InChIKeyFBJIAXHBIRLJDM-UHFFFAOYSA-M
XLogP3.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126081893
2-[4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126070216
2-amino-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3154983
2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-phenylacetamide
CID 126274314
N-phenyl-2-[4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126277003
10-ethyl-3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126217707
9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1072592
10-(2-hydroxyethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 5101871
9-[4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126092131
2-(6,6-dimethyl-1,8-dioxo-9-phenyl-3,5,7,9-tetrahydrofuro[3,4-b]quinolin-4-yl)acetic acid
CID 102146169
2-[9-[4-(carboxymethoxy)-3-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 39366603
sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 54600499

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate?
The IUPAC name of 2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate (CID 2174271) is 2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate.
What is the SMILES notation for 2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate?
The canonical SMILES for 2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate is C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate?
The InChIKey is FBJIAXHBIRLJDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31NO5/c1-6-11-34-18-9-7-17(8-10-18)24-25-19(12-27(2,3)14-21(25)30)29(16-23(32)33)20-13-28(4,5)15-22(31)26(20)24/h1,7-10,24H,11-16H2,2-5H3,(H,32,33)/p-1.
What are the key properties of 2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate?
2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate has a molecular weight of 460.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-prop-2-ynoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetate is sourced from PubChem (CID 2174271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).