2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide

C16H19NO5 — CID 4901618

IUPAC2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
SMILESCc1c(C)c2ccc(OCC(=O)NCCCO)cc2oc1=O
InChIInChI=1S/C16H19NO5/c1-10-11(2)16(20)22-14-8-12(4-5-13(10)14)21-9-15(19)17-6-3-7-18/h4-5,8,18H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyJJBJGIBLEJOSGX-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.29
Rot. Bonds6

About 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide

2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide (PubChem CID 4901618) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
PubChem CID4901618
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
SMILESCc1c(C)c2ccc(OCC(=O)NCCCO)cc2oc1=O
InChIInChI=1S/C16H19NO5/c1-10-11(2)16(20)22-14-8-12(4-5-13(10)14)21-9-15(19)17-6-3-7-18/h4-5,8,18H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyJJBJGIBLEJOSGX-UHFFFAOYSA-N
XLogP1.29
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.29
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'}

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Related Compounds

2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4910874
N-[3-(dimethylamino)propyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 4911670
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 71707461
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 906552
(2R)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate
CID 7082355
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium
CID 7582662
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide (CID 4901618) is 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide is Cc1c(C)c2ccc(OCC(=O)NCCCO)cc2oc1=O.
What is the InChIKey of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide?
The InChIKey is JJBJGIBLEJOSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10-11(2)16(20)22-14-8-12(4-5-13(10)14)21-9-15(19)17-6-3-7-18/h4-5,8,18H,3,6-7,9H2,1-2H3,(H,17,19).
What are the key properties of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide?
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide has a molecular weight of 305.33 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 4901618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).