[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate

C31H31NO8 — CID 19186177

IUPAC[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc3cc(C(=O)NC(C)c4ccccc4)c(=O)oc3c2)cc(OCC)c1OCC
InChIInChI=1S/C31H31NO8/c1-5-36-26-16-22(17-27(37-6-2)28(26)38-7-3)30(34)39-23-14-13-21-15-24(31(35)40-25(21)18-23)29(33)32-19(4)20-11-9-8-10-12-20/h8-19H,5-7H2,1-4H3,(H,32,33)
InChIKeyWUUBCWIMHRQIHU-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.70
Rot. Bonds11

About [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate

[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate (PubChem CID 19186177) has the molecular formula C31H31NO8 and a molecular weight of 545.59 g/mol. Its IUPAC name is [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate
PubChem CID19186177
Molecular FormulaC31H31NO8
Molecular Weight545.59 g/mol
Exact Mass545.20
IUPAC Name[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc3cc(C(=O)NC(C)c4ccccc4)c(=O)oc3c2)cc(OCC)c1OCC
InChIInChI=1S/C31H31NO8/c1-5-36-26-16-22(17-27(37-6-2)28(26)38-7-3)30(34)39-23-14-13-21-15-24(31(35)40-25(21)18-23)29(33)32-19(4)20-11-9-8-10-12-20/h8-19H,5-7H2,1-4H3,(H,32,33)
InChIKeyWUUBCWIMHRQIHU-UHFFFAOYSA-N
XLogP5.70
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
CID 19181570
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19187216
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19186421
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
CID 19186126
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19186650
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19186408
2-oxo-N'-(3,4,5-triethoxybenzoyl)chromene-3-carbohydrazide
CID 34250417
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate?
The IUPAC name of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate (CID 19186177) is [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)Oc2ccc3cc(C(=O)NC(C)c4ccccc4)c(=O)oc3c2)cc(OCC)c1OCC.
What is the InChIKey of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate?
The InChIKey is WUUBCWIMHRQIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO8/c1-5-36-26-16-22(17-27(37-6-2)28(26)38-7-3)30(34)39-23-14-13-21-15-24(31(35)40-25(21)18-23)29(33)32-19(4)20-11-9-8-10-12-20/h8-19H,5-7H2,1-4H3,(H,32,33).
What are the key properties of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate?
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate has a molecular weight of 545.59 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 19186177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).