2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide

C25H26BrNO7 — CID 78221745

IUPAC2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)COC2CCC3C(=O)C(Oc4ccccc4Br)=COC3C2)c1
InChIInChI=1S/C25H26BrNO7/c1-30-15-8-10-21(31-2)19(11-15)27-24(28)14-32-16-7-9-17-22(12-16)33-13-23(25(17)29)34-20-6-4-3-5-18(20)26/h3-6,8,10-11,13,16-17,22H,7,9,12,14H2,1-2H3,(H,27,28)
InChIKeyMFIHJGVLDXDSMG-UHFFFAOYSA-N
MW532.39 g/mol
LogP4.48
Rot. Bonds8

About 2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide

2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 78221745) has the molecular formula C25H26BrNO7 and a molecular weight of 532.39 g/mol. Its IUPAC name is 2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID78221745
Molecular FormulaC25H26BrNO7
Molecular Weight532.39 g/mol
Exact Mass531.09
IUPAC Name2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)COC2CCC3C(=O)C(Oc4ccccc4Br)=COC3C2)c1
InChIInChI=1S/C25H26BrNO7/c1-30-15-8-10-21(31-2)19(11-15)27-24(28)14-32-16-7-9-17-22(12-16)33-13-23(25(17)29)34-20-6-4-3-5-18(20)26/h3-6,8,10-11,13,16-17,22H,7,9,12,14H2,1-2H3,(H,27,28)
InChIKeyMFIHJGVLDXDSMG-UHFFFAOYSA-N
XLogP4.48
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide with MolForge

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Related Compounds

N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide
CID 78295664
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
CID 78293264
2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(4-methoxyphenyl)acetamide
CID 78222463
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78255542
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236563
[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate
CID 78221899
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate
CID 78237913
N-(2,5-dimethoxyphenyl)-2-(2-fluorophenoxy)acetamide
CID 7962741
2-(2,4-dibromophenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 1181190
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 676177
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
N-(2,5-dimethoxyphenyl)-2-(3-methoxyphenoxy)acetamide
CID 19204029

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide (CID 78221745) is 2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)COC2CCC3C(=O)C(Oc4ccccc4Br)=COC3C2)c1.
What is the InChIKey of 2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is MFIHJGVLDXDSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO7/c1-30-15-8-10-21(31-2)19(11-15)27-24(28)14-32-16-7-9-17-22(12-16)33-13-23(25(17)29)34-20-6-4-3-5-18(20)26/h3-6,8,10-11,13,16-17,22H,7,9,12,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide?
2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 532.39 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 78221745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).