2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide

C33H35ClFNO6 — CID 126367482

IUPAC2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C33H35ClFNO6/c1-6-40-24-12-18(11-21(34)31(24)41-17-27(39)36-20-9-7-19(35)8-10-20)28-29-22(37)13-32(2,3)15-25(29)42-26-16-33(4,5)14-23(38)30(26)28/h7-12,28H,6,13-17H2,1-5H3,(H,36,39)
InChIKeyINXLFPXAQZFTQQ-UHFFFAOYSA-N
MW596.10 g/mol
LogP7.30
Rot. Bonds7

About 2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide

2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126367482) has the molecular formula C33H35ClFNO6 and a molecular weight of 596.10 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126367482
Molecular FormulaC33H35ClFNO6
Molecular Weight596.10 g/mol
Exact Mass595.21
IUPAC Name2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C33H35ClFNO6/c1-6-40-24-12-18(11-21(34)31(24)41-17-27(39)36-20-9-7-19(35)8-10-20)28-29-22(37)13-32(2,3)15-25(29)42-26-16-33(4,5)14-23(38)30(26)28/h7-12,28H,6,13-17H2,1-5H3,(H,36,39)
InChIKeyINXLFPXAQZFTQQ-UHFFFAOYSA-N
XLogP7.30
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.10
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[2,6-dichloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126274832
N-(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126226416
N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126367415
2-[2-ethoxy-6-iodo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126228686
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126259181
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126368439
2-[2-chloro-6-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126229963
2-[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126369111
2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-chloro-6-ethoxyphenoxy]-N-phenylacetamide
CID 126258171
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126264226
2-[2-ethoxy-6-iodo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126279496
2-[2-chloro-6-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126269568

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide (CID 126367482) is 2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is INXLFPXAQZFTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFNO6/c1-6-40-24-12-18(11-21(34)31(24)41-17-27(39)36-20-9-7-19(35)8-10-20)28-29-22(37)13-32(2,3)15-25(29)42-26-16-33(4,5)14-23(38)30(26)28/h7-12,28H,6,13-17H2,1-5H3,(H,36,39).
What are the key properties of 2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 596.10 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126367482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).