2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide

C20H25NO5 — CID 8016200

IUPAC2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide
SMILESC=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCCO)c(C)c12
InChIInChI=1S/C20H25NO5/c1-12(2)11-25-16-8-13(3)9-17-19(16)14(4)15(20(24)26-17)10-18(23)21-6-5-7-22/h8-9,22H,1,5-7,10-11H2,2-4H3,(H,21,23)
InChIKeyLLXXGLHROMSRRO-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.41
Rot. Bonds8

About 2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide

2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide (PubChem CID 8016200) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide
PubChem CID8016200
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide
SMILESC=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCCO)c(C)c12
InChIInChI=1S/C20H25NO5/c1-12(2)11-25-16-8-13(3)9-17-19(16)14(4)15(20(24)26-17)10-18(23)21-6-5-7-22/h8-9,22H,1,5-7,10-11H2,2-4H3,(H,21,23)
InChIKeyLLXXGLHROMSRRO-UHFFFAOYSA-N
XLogP2.41
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(3-methylbutyl)acetamide
CID 4967829
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 4869246
methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 974162
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 4914133
methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate
CID 907261
[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate
CID 41062397
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4895545
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide
CID 4868951
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
CID 4870282
2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
CID 4973000
6-[[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetyl]amino]hexanoic acid
CID 3378282
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797643

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide (CID 8016200) is 2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide is C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCCO)c(C)c12.
What is the InChIKey of 2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide?
The InChIKey is LLXXGLHROMSRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-12(2)11-25-16-8-13(3)9-17-19(16)14(4)15(20(24)26-17)10-18(23)21-6-5-7-22/h8-9,22H,1,5-7,10-11H2,2-4H3,(H,21,23).
What are the key properties of 2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide?
2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide has a molecular weight of 359.42 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 8016200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).