[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

C25H27NO6 — CID 16503659

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NCCC(C)C)cc3)ccc12
InChIInChI=1S/C25H27NO6/c1-16(2)10-11-26-23(27)15-31-25(29)19-6-4-18(5-7-19)14-30-20-8-9-21-17(3)12-24(28)32-22(21)13-20/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,26,27)
InChIKeyUODMACWSVOCFMN-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.00
Rot. Bonds9

About [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (PubChem CID 16503659) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
PubChem CID16503659
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NCCC(C)C)cc3)ccc12
InChIInChI=1S/C25H27NO6/c1-16(2)10-11-26-23(27)15-31-25(29)19-6-4-18(5-7-19)14-30-20-8-9-21-17(3)12-24(28)32-22(21)13-20/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,26,27)
InChIKeyUODMACWSVOCFMN-UHFFFAOYSA-N
XLogP4.00
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2095409
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 29170589
[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2377046
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 29170588
[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 45352154
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2103075
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 7699702
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
N-[(2S)-5-methylhexan-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7688955
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491884
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)benzamide
CID 2102682

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (CID 16503659) is [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NCCC(C)C)cc3)ccc12.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The InChIKey is UODMACWSVOCFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-16(2)10-11-26-23(27)15-31-25(29)19-6-4-18(5-7-19)14-30-20-8-9-21-17(3)12-24(28)32-22(21)13-20/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,26,27).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate has a molecular weight of 437.49 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 16503659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).