2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide

C29H27FINO6 — CID 126366186

IUPAC2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H27FINO6/c1-2-36-24-14-16(13-19(31)29(24)37-15-25(35)32-18-11-9-17(30)10-12-18)26-27-20(33)5-3-7-22(27)38-23-8-4-6-21(34)28(23)26/h9-14,26H,2-8,15H2,1H3,(H,32,35)
InChIKeyBIJHFTYPRXDTPX-UHFFFAOYSA-N
MW631.44 g/mol
LogP5.97
Rot. Bonds7

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

2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126366186) has the molecular formula C29H27FINO6 and a molecular weight of 631.44 g/mol. Its IUPAC name is 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126366186
Molecular FormulaC29H27FINO6
Molecular Weight631.44 g/mol
Exact Mass631.09
IUPAC Name2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H27FINO6/c1-2-36-24-14-16(13-19(31)29(24)37-15-25(35)32-18-11-9-17(30)10-12-18)26-27-20(33)5-3-7-22(27)38-23-8-4-6-21(34)28(23)26/h9-14,26H,2-8,15H2,1H3,(H,32,35)
InChIKeyBIJHFTYPRXDTPX-UHFFFAOYSA-N
XLogP5.97
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.44
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide
CID 126278473
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-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
2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126393266
2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126228804
N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide
CID 126262171
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-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid
CID 21229667
N-(3,4-dimethylphenyl)-2-[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-iodo-6-methoxyphenoxy]acetamide
CID 126269992
methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131687
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide (CID 126366186) is 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is BIJHFTYPRXDTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FINO6/c1-2-36-24-14-16(13-19(31)29(24)37-15-25(35)32-18-11-9-17(30)10-12-18)26-27-20(33)5-3-7-22(27)38-23-8-4-6-21(34)28(23)26/h9-14,26H,2-8,15H2,1H3,(H,32,35).
What are the key properties of 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 631.44 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126366186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).