N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

C20H18BrNO4 — CID 16548257

IUPACN-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)NC(C)c3ccc(Br)cc3)ccc12
InChIInChI=1S/C20H18BrNO4/c1-12-9-20(24)26-18-10-16(7-8-17(12)18)25-11-19(23)22-13(2)14-3-5-15(21)6-4-14/h3-10,13H,11H2,1-2H3,(H,22,23)
InChIKeyQNDFNLMBZAJMQT-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.12
Rot. Bonds5

About N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 16548257) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID16548257
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)NC(C)c3ccc(Br)cc3)ccc12
InChIInChI=1S/C20H18BrNO4/c1-12-9-20(24)26-18-10-16(7-8-17(12)18)25-11-19(23)22-13(2)14-3-5-15(21)6-4-14/h3-10,13H,11H2,1-2H3,(H,22,23)
InChIKeyQNDFNLMBZAJMQT-UHFFFAOYSA-N
XLogP4.12
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dichlorophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42900895
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7936502
N-[(2S)-5-methylhexan-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7688955
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 4668968
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
(2R)-2-[[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]propanoic acid
CID 51808687
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 7699880
3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid
CID 71950990
2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid
CID 73399461
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491884

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (CID 16548257) is N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is Cc1cc(=O)oc2cc(OCC(=O)NC(C)c3ccc(Br)cc3)ccc12.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is QNDFNLMBZAJMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-12-9-20(24)26-18-10-16(7-8-17(12)18)25-11-19(23)22-13(2)14-3-5-15(21)6-4-14/h3-10,13H,11H2,1-2H3,(H,22,23).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 416.27 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 16548257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).