2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate

C17H20O5 — CID 23883278

IUPAC2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
SMILESCc1cc(=O)oc2cc(OC(C)C(=O)OCC(C)C)ccc12
InChIInChI=1S/C17H20O5/c1-10(2)9-20-17(19)12(4)21-13-5-6-14-11(3)7-16(18)22-15(14)8-13/h5-8,10,12H,9H2,1-4H3
InChIKeyPPZUELPQBIRFTO-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.07
Rot. Bonds5

About 2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate

2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate (PubChem CID 23883278) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
PubChem CID23883278
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
SMILESCc1cc(=O)oc2cc(OC(C)C(=O)OCC(C)C)ccc12
InChIInChI=1S/C17H20O5/c1-10(2)9-20-17(19)12(4)21-13-5-6-14-11(3)7-16(18)22-15(14)8-13/h5-8,10,12H,9H2,1-4H3
InChIKeyPPZUELPQBIRFTO-UHFFFAOYSA-N
XLogP3.07
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.07
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

2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetic acid
CID 728602
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967902
(2S)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 7299769
(2R)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 928071
N-(2,6-dimethylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191724
propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate
CID 906171
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 5006942

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate?
The IUPAC name of 2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate (CID 23883278) is 2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate.
What is the SMILES notation for 2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate?
The canonical SMILES for 2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate is Cc1cc(=O)oc2cc(OC(C)C(=O)OCC(C)C)ccc12.
What is the InChIKey of 2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate?
The InChIKey is PPZUELPQBIRFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-10(2)9-20-17(19)12(4)21-13-5-6-14-11(3)7-16(18)22-15(14)8-13/h5-8,10,12H,9H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate?
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate has a molecular weight of 304.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate is sourced from PubChem (CID 23883278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).