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

C28H33Cl2NO5 — CID 126077921

IUPAC2-[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
SMILESCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C28H33Cl2NO5/c1-6-7-31-18-10-27(2,3)12-20(32)24(18)23(25-19(31)11-28(4,5)13-21(25)33)15-8-16(29)26(17(30)9-15)36-14-22(34)35/h8-9,23H,6-7,10-14H2,1-5H3,(H,34,35)
InChIKeyHBSHTOFXKBJTBF-UHFFFAOYSA-N
MW534.48 g/mol
LogP6.55
Rot. Bonds6

About 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

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 (PubChem CID 126077921) has the molecular formula C28H33Cl2NO5 and a molecular weight of 534.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID126077921
Molecular FormulaC28H33Cl2NO5
Molecular Weight534.48 g/mol
Exact Mass533.17
IUPAC Name2-[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
SMILESCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C28H33Cl2NO5/c1-6-7-31-18-10-27(2,3)12-20(32)24(18)23(25-19(31)11-28(4,5)13-21(25)33)15-8-16(29)26(17(30)9-15)36-14-22(34)35/h8-9,23H,6-7,10-14H2,1-5H3,(H,34,35)
InChIKeyHBSHTOFXKBJTBF-UHFFFAOYSA-N
XLogP6.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-chloro-6-ethoxy-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 126077315
3-[9-(3-chloro-4-ethoxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126081216
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
3-[9-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126073997
2-[2,6-dichloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126230876
2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126270180
2-[2,6-dichloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126259179
3-[9-[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126071448
2-[2,6-dichloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126265361
9-(3,5-dichloro-4-prop-2-enoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126053784
2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 126267921

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 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?
The InChIKey is HBSHTOFXKBJTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2NO5/c1-6-7-31-18-10-27(2,3)12-20(32)24(18)23(25-19(31)11-28(4,5)13-21(25)33)15-8-16(29)26(17(30)9-15)36-14-22(34)35/h8-9,23H,6-7,10-14H2,1-5H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 534.48 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126077921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).