2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide

C22H16BrNO5 — CID 4972779

IUPAC2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide
SMILESCOc1cccc2c(=O)c3ccc(NC(=O)COc4ccc(Br)cc4)cc3oc12
InChIInChI=1S/C22H16BrNO5/c1-27-18-4-2-3-17-21(26)16-10-7-14(11-19(16)29-22(17)18)24-20(25)12-28-15-8-5-13(23)6-9-15/h2-11H,12H2,1H3,(H,24,25)
InChIKeyPBFYRLRKUMLZJI-UHFFFAOYSA-N
MW454.28 g/mol
LogP4.73
Rot. Bonds5

About 2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide

2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide (PubChem CID 4972779) has the molecular formula C22H16BrNO5 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide
PubChem CID4972779
Molecular FormulaC22H16BrNO5
Molecular Weight454.28 g/mol
Exact Mass453.02
IUPAC Name2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide
SMILESCOc1cccc2c(=O)c3ccc(NC(=O)COc4ccc(Br)cc4)cc3oc12
InChIInChI=1S/C22H16BrNO5/c1-27-18-4-2-3-17-21(26)16-10-7-14(11-19(16)29-22(17)18)24-20(25)12-28-15-8-5-13(23)6-9-15/h2-11H,12H2,1H3,(H,24,25)
InChIKeyPBFYRLRKUMLZJI-UHFFFAOYSA-N
XLogP4.73
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenoxy)-N-(5-methyl-9-oxoxanthen-3-yl)acetamide
CID 23472134
2-(4-tert-butylphenoxy)-N-(5-chloro-9-oxoxanthen-3-yl)acetamide
CID 23472212
N-(5-methyl-9-oxoxanthen-3-yl)-2-(3-methylphenoxy)acetamide
CID 23472131
2-(4-bromophenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 2303718
2-(4-ethylphenoxy)-N-(9-oxoxanthen-3-yl)acetamide
CID 23472176
2-(2,3-dimethylphenoxy)-N-(5-fluoro-9-oxoxanthen-3-yl)acetamide
CID 23472081
2-(2,6-dimethylphenoxy)-N-(5-fluoro-9-oxoxanthen-3-yl)acetamide
CID 23472079
N-(5,7-dimethyl-9-oxoxanthen-3-yl)-2-(2-methylphenoxy)acetamide
CID 23471935
2-(4-bromophenoxy)-N-(3-bromophenyl)acetamide
CID 2631877
N-[3-[[2-(4-bromophenoxy)acetyl]amino]phenyl]butanamide
CID 1371979
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-(4-bromophenoxy)acetamide
CID 55901957
2-(4-bromophenoxy)-N-(3-propan-2-yloxyphenyl)acetamide
CID 17154695

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide (CID 4972779) is 2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide is COc1cccc2c(=O)c3ccc(NC(=O)COc4ccc(Br)cc4)cc3oc12.
What is the InChIKey of 2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide?
The InChIKey is PBFYRLRKUMLZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO5/c1-27-18-4-2-3-17-21(26)16-10-7-14(11-19(16)29-22(17)18)24-20(25)12-28-15-8-5-13(23)6-9-15/h2-11H,12H2,1H3,(H,24,25).
What are the key properties of 2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide?
2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide has a molecular weight of 454.28 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-(5-methoxy-9-oxoxanthen-3-yl)acetamide is sourced from PubChem (CID 4972779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).