2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide

C27H23Br2NO5 — CID 126267362

IUPAC2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
SMILESO=C(COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccccc1
InChIInChI=1S/C27H23Br2NO5/c28-15-12-17(27(18(29)13-15)34-14-23(33)30-16-6-2-1-3-7-16)24-25-19(31)8-4-10-21(25)35-22-11-5-9-20(32)26(22)24/h1-3,6-7,12-13,24H,4-5,8-11,14H2,(H,30,33)
InChIKeyBTQKJUJRPQYIGU-UHFFFAOYSA-N
MW601.29 g/mol
LogP6.36
Rot. Bonds5

About 2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide

2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide (PubChem CID 126267362) has the molecular formula C27H23Br2NO5 and a molecular weight of 601.29 g/mol. Its IUPAC name is 2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
PubChem CID126267362
Molecular FormulaC27H23Br2NO5
Molecular Weight601.29 g/mol
Exact Mass598.99
IUPAC Name2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
SMILESO=C(COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccccc1
InChIInChI=1S/C27H23Br2NO5/c28-15-12-17(27(18(29)13-15)34-14-23(33)30-16-6-2-1-3-7-16)24-25-19(31)8-4-10-21(25)35-22-11-5-9-20(32)26(22)24/h1-3,6-7,12-13,24H,4-5,8-11,14H2,(H,30,33)
InChIKeyBTQKJUJRPQYIGU-UHFFFAOYSA-N
XLogP6.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.29
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126261859
N-(4-chlorophenyl)-2-[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126279084
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-phenylacetamide
CID 126266792
2-[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126264022
N-(3-chloro-4-methylphenyl)-2-[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126260419
9-[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126055618
2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid
CID 126072486
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
2-[2-bromo-6-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-phenylacetamide
CID 126271386
2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126258777
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-(2,4-dibromo-6-formylphenoxy)-N-phenylacetamide
CID 4770117

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide (CID 126267362) is 2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide is O=C(COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccccc1.
What is the InChIKey of 2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
The InChIKey is BTQKJUJRPQYIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2NO5/c28-15-12-17(27(18(29)13-15)34-14-23(33)30-16-6-2-1-3-7-16)24-25-19(31)8-4-10-21(25)35-22-11-5-9-20(32)26(22)24/h1-3,6-7,12-13,24H,4-5,8-11,14H2,(H,30,33).
What are the key properties of 2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide has a molecular weight of 601.29 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126267362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).