propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate

C16H18O5 — CID 882841

IUPACpropan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1c(C)c2ccc(OCC(=O)OC(C)C)cc2oc1=O
InChIInChI=1S/C16H18O5/c1-9(2)20-15(17)8-19-12-5-6-13-10(3)11(4)16(18)21-14(13)7-12/h5-7,9H,8H2,1-4H3
InChIKeyCJZDQSZLXWANSR-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.74
Rot. Bonds4

About propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate

propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 882841) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
PubChem CID882841
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namepropan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1c(C)c2ccc(OCC(=O)OC(C)C)cc2oc1=O
InChIInChI=1S/C16H18O5/c1-9(2)20-15(17)8-19-12-5-6-13-10(3)11(4)16(18)21-14(13)7-12/h5-7,9H,8H2,1-4H3
InChIKeyCJZDQSZLXWANSR-UHFFFAOYSA-N
XLogP2.74
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
(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-methylbutanoic acid
CID 906552
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate
CID 7082355
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4901618
propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 2005129
propan-2-yl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 2000802

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate (CID 882841) is propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate is Cc1c(C)c2ccc(OCC(=O)OC(C)C)cc2oc1=O.
What is the InChIKey of propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is CJZDQSZLXWANSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-9(2)20-15(17)8-19-12-5-6-13-10(3)11(4)16(18)21-14(13)7-12/h5-7,9H,8H2,1-4H3.
What are the key properties of propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate?
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 290.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 882841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).