2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate

C20H24O5 — CID 2791955

IUPAC2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
SMILESCCC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)OCC(C)C
InChIInChI=1S/C20H24O5/c1-4-17(20(22)23-11-12(2)3)24-13-8-9-15-14-6-5-7-16(14)19(21)25-18(15)10-13/h8-10,12,17H,4-7,11H2,1-3H3
InChIKeyKXKPLXMVBPUHLE-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.64
Rot. Bonds6

About 2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate

2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate (PubChem CID 2791955) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
PubChem CID2791955
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
SMILESCCC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)OCC(C)C
InChIInChI=1S/C20H24O5/c1-4-17(20(22)23-11-12(2)3)24-13-8-9-15-14-6-5-7-16(14)19(21)25-18(15)10-13/h8-10,12,17H,4-7,11H2,1-3H3
InChIKeyKXKPLXMVBPUHLE-UHFFFAOYSA-N
XLogP3.64
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.64
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

ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 4187099
[(2R)-butan-2-yl] (2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085278
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983108
(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate
CID 6569031
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258
4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
CID 3812431
(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666
benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 23736487

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
The IUPAC name of 2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate (CID 2791955) is 2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate.
What is the SMILES notation for 2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
The canonical SMILES for 2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate is CCC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
The InChIKey is KXKPLXMVBPUHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-4-17(20(22)23-11-12(2)3)24-13-8-9-15-14-6-5-7-16(14)19(21)25-18(15)10-13/h8-10,12,17H,4-7,11H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate has a molecular weight of 344.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate is sourced from PubChem (CID 2791955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).