[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate

C29H27NO6 — CID 19186881

IUPAC[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)Oc2ccc3cc(C(=O)NC(C)c4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C29H27NO6/c1-18(2)20-9-12-23(13-10-20)34-17-27(31)35-24-14-11-22-15-25(29(33)36-26(22)16-24)28(32)30-19(3)21-7-5-4-6-8-21/h4-16,18-19H,17H2,1-3H3,(H,30,32)
InChIKeyQPGIMWLVRSWHBT-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.39
Rot. Bonds8

About [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate

[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 19186881) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID19186881
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)Oc2ccc3cc(C(=O)NC(C)c4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C29H27NO6/c1-18(2)20-9-12-23(13-10-20)34-17-27(31)35-24-14-11-22-15-25(29(33)36-26(22)16-24)28(32)30-19(3)21-7-5-4-6-8-21/h4-16,18-19H,17H2,1-3H3,(H,30,32)
InChIKeyQPGIMWLVRSWHBT-UHFFFAOYSA-N
XLogP5.39
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.39
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

[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19187216
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
CID 19187271
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate
CID 19186177
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19186421
N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795278
(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate
CID 19186694
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185737

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate (CID 19186881) is [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)Oc2ccc3cc(C(=O)NC(C)c4ccccc4)c(=O)oc3c2)cc1.
What is the InChIKey of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is QPGIMWLVRSWHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6/c1-18(2)20-9-12-23(13-10-20)34-17-27(31)35-24-14-11-22-15-25(29(33)36-26(22)16-24)28(32)30-19(3)21-7-5-4-6-8-21/h4-16,18-19H,17H2,1-3H3,(H,30,32).
What are the key properties of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 485.54 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19186881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).