[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

C28H25NO6 — CID 2095409

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NCCc4ccccc4)cc3)ccc12
InChIInChI=1S/C28H25NO6/c1-19-15-27(31)35-25-16-23(11-12-24(19)25)33-17-21-7-9-22(10-8-21)28(32)34-18-26(30)29-14-13-20-5-3-2-4-6-20/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,30)
InChIKeySUPZZEUUSIOEAD-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.20
Rot. Bonds9

About [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (PubChem CID 2095409) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
PubChem CID2095409
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NCCc4ccccc4)cc3)ccc12
InChIInChI=1S/C28H25NO6/c1-19-15-27(31)35-25-16-23(11-12-24(19)25)33-17-21-7-9-22(10-8-21)28(32)34-18-26(30)29-14-13-20-5-3-2-4-6-20/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,30)
InChIKeySUPZZEUUSIOEAD-UHFFFAOYSA-N
XLogP4.20
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.20
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-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 16503659
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CID 29170589
[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2377046
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 29170588
[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
4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)benzamide
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[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 45352154
N'-[2-(2-fluorophenoxy)acetyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzohydrazide
CID 2568378
7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride
CID 122180434
N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (CID 2095409) is [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NCCc4ccccc4)cc3)ccc12.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The InChIKey is SUPZZEUUSIOEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-19-15-27(31)35-25-16-23(11-12-24(19)25)33-17-21-7-9-22(10-8-21)28(32)34-18-26(30)29-14-13-20-5-3-2-4-6-20/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,30).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate has a molecular weight of 471.51 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 2095409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).