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

C18H20O5 — CID 4187099

IUPACethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C18H20O5/c1-3-15(18(20)21-4-2)22-11-8-9-13-12-6-5-7-14(12)17(19)23-16(13)10-11/h8-10,15H,3-7H2,1-2H3
InChIKeyGKTZDMAVEZDRGZ-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.00
Rot. Bonds5

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

ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate (PubChem CID 4187099) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
PubChem CID4187099
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Nameethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C18H20O5/c1-3-15(18(20)21-4-2)22-11-8-9-13-12-6-5-7-14(12)17(19)23-16(13)10-11/h8-10,15H,3-7H2,1-2H3
InChIKeyGKTZDMAVEZDRGZ-UHFFFAOYSA-N
XLogP3.00
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.00
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-methylpropyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 2791955
[(2R)-butan-2-yl] (2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085278
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1009323
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
CID 102074481
(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
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
The IUPAC name of ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate (CID 4187099) is ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate.
What is the SMILES notation for ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
The canonical SMILES for ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate is CCOC(=O)C(CC)Oc1ccc2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
The InChIKey is GKTZDMAVEZDRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-3-15(18(20)21-4-2)22-11-8-9-13-12-6-5-7-14(12)17(19)23-16(13)10-11/h8-10,15H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate?
ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate has a molecular weight of 316.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate is sourced from PubChem (CID 4187099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).