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

C28H34ClNO6 — CID 126070449

IUPAC2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
SMILESCOCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(Cl)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C28H34ClNO6/c1-27(2)11-18-25(20(31)13-27)24(16-6-7-22(17(29)10-16)36-15-23(33)34)26-19(30(18)8-9-35-5)12-28(3,4)14-21(26)32/h6-7,10,24H,8-9,11-15H2,1-5H3,(H,33,34)
InChIKeyBKKIYCYKSXPBLO-UHFFFAOYSA-N
MW516.03 g/mol
LogP5.14
Rot. Bonds7

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

2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid (PubChem CID 126070449) has the molecular formula C28H34ClNO6 and a molecular weight of 516.03 g/mol. Its IUPAC name is 2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
PubChem CID126070449
Molecular FormulaC28H34ClNO6
Molecular Weight516.03 g/mol
Exact Mass515.21
IUPAC Name2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
SMILESCOCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(Cl)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C28H34ClNO6/c1-27(2)11-18-25(20(31)13-27)24(16-6-7-22(17(29)10-16)36-15-23(33)34)26-19(30(18)8-9-35-5)12-28(3,4)14-21(26)32/h6-7,10,24H,8-9,11-15H2,1-5H3,(H,33,34)
InChIKeyBKKIYCYKSXPBLO-UHFFFAOYSA-N
XLogP5.14
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.03
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-methylacetamide;1-chloro-2-methylbenzene
CID 46741709
2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126078876
2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetic acid
CID 126077067
2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126081362
2-[2-bromo-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126077245
2-[2,6-dichloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126077921
9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126097255
9-(3-ethoxy-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 2902394
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
2-[2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126056686
2-[2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126231686
9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 4161359

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid (CID 126070449) is 2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid is COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(Cl)c2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid?
The InChIKey is BKKIYCYKSXPBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClNO6/c1-27(2)11-18-25(20(31)13-27)24(16-6-7-22(17(29)10-16)36-15-23(33)34)26-19(30(18)8-9-35-5)12-28(3,4)14-21(26)32/h6-7,10,24H,8-9,11-15H2,1-5H3,(H,33,34).
What are the key properties of 2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid?
2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid has a molecular weight of 516.03 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid is sourced from PubChem (CID 126070449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).