2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide

C17H21NO4 — CID 904599

IUPAC2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
SMILESCc1c(CCC(C)C)c(=O)oc2cc(OCC(N)=O)ccc12
InChIInChI=1S/C17H21NO4/c1-10(2)4-6-14-11(3)13-7-5-12(21-9-16(18)19)8-15(13)22-17(14)20/h5,7-8,10H,4,6,9H2,1-3H3,(H2,18,19)
InChIKeyMXDVUALMXLPKCM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.55
Rot. Bonds6

About 2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide

2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide (PubChem CID 904599) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide.

Molecular Properties

Compound Name2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
PubChem CID904599
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
SMILESCc1c(CCC(C)C)c(=O)oc2cc(OCC(N)=O)ccc12
InChIInChI=1S/C17H21NO4/c1-10(2)4-6-14-11(3)13-7-5-12(21-9-16(18)19)8-15(13)22-17(14)20/h5,7-8,10H,4,6,9H2,1-3H3,(H2,18,19)
InChIKeyMXDVUALMXLPKCM-UHFFFAOYSA-N
XLogP2.55
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide 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

ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083972
(2S)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083970
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
CID 4081676
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide?
The IUPAC name of 2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide (CID 904599) is 2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide.
What is the SMILES notation for 2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide?
The canonical SMILES for 2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide is Cc1c(CCC(C)C)c(=O)oc2cc(OCC(N)=O)ccc12.
What is the InChIKey of 2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide?
The InChIKey is MXDVUALMXLPKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10(2)4-6-14-11(3)13-7-5-12(21-9-16(18)19)8-15(13)22-17(14)20/h5,7-8,10H,4,6,9H2,1-3H3,(H2,18,19).
What are the key properties of 2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide?
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide has a molecular weight of 303.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide is sourced from PubChem (CID 904599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).