methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate

C16H16O5 — CID 2055069

IUPACmethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
SMILESCOC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C16H16O5/c1-19-15(17)9-20-10-6-7-12-11-4-2-3-5-13(11)16(18)21-14(12)8-10/h6-8H,2-5,9H2,1H3
InChIKeyVCNQLRKSIHQDAG-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.22
Rot. Bonds3

About methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate

methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate (PubChem CID 2055069) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
PubChem CID2055069
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
SMILESCOC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C16H16O5/c1-19-15(17)9-20-10-6-7-12-11-4-2-3-5-13(11)16(18)21-14(12)8-10/h6-8H,2-5,9H2,1H3
InChIKeyVCNQLRKSIHQDAG-UHFFFAOYSA-N
XLogP2.22
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.22
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-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
cyclohexyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2222389
(2-methoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8778428
(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7698711
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983098
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2290973
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1304018
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983108
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
naphthalen-2-yl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7926793

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate?
The IUPAC name of methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate (CID 2055069) is methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate?
The canonical SMILES for methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate is COC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate?
The InChIKey is VCNQLRKSIHQDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-19-15(17)9-20-10-6-7-12-11-4-2-3-5-13(11)16(18)21-14(12)8-10/h6-8H,2-5,9H2,1H3.
What are the key properties of methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate?
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate has a molecular weight of 288.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate is sourced from PubChem (CID 2055069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).