[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate

C28H25NO6 — CID 19185552

IUPAC[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccccc1OCC(=O)Oc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C28H25NO6/c1-18(2)22-10-6-7-11-24(22)33-17-26(30)34-21-13-12-20-14-23(28(32)35-25(20)15-21)27(31)29-16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H,29,31)
InChIKeyMLKAYFICEMUXIE-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.83
Rot. Bonds8

About [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate (PubChem CID 19185552) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
PubChem CID19185552
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccccc1OCC(=O)Oc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C28H25NO6/c1-18(2)22-10-6-7-11-24(22)33-17-26(30)34-21-13-12-20-14-23(28(32)35-25(20)15-21)27(31)29-16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H,29,31)
InChIKeyMLKAYFICEMUXIE-UHFFFAOYSA-N
XLogP4.83
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19187216
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19185547
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19185533
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19186766
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187256
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate?
The IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate (CID 19185552) is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate is CC(C)c1ccccc1OCC(=O)Oc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1.
What is the InChIKey of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate?
The InChIKey is MLKAYFICEMUXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-18(2)22-10-6-7-11-24(22)33-17-26(30)34-21-13-12-20-14-23(28(32)35-25(20)15-21)27(31)29-16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H,29,31).
What are the key properties of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate?
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate has a molecular weight of 471.51 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19185552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).