[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C27H21NO7 — CID 19186650

IUPAC[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(NC(=O)c1cc2ccc(OC(=O)C3COc4ccccc4O3)cc2oc1=O)c1ccccc1
InChIInChI=1S/C27H21NO7/c1-16(17-7-3-2-4-8-17)28-25(29)20-13-18-11-12-19(14-23(18)35-26(20)30)33-27(31)24-15-32-21-9-5-6-10-22(21)34-24/h2-14,16,24H,15H2,1H3,(H,28,29)
InChIKeyFGRQQVUDPHGZJF-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.03
Rot. Bonds5

About [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 19186650) has the molecular formula C27H21NO7 and a molecular weight of 471.47 g/mol. Its IUPAC name is [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID19186650
Molecular FormulaC27H21NO7
Molecular Weight471.47 g/mol
Exact Mass471.13
IUPAC Name[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(NC(=O)c1cc2ccc(OC(=O)C3COc4ccccc4O3)cc2oc1=O)c1ccccc1
InChIInChI=1S/C27H21NO7/c1-16(17-7-3-2-4-8-17)28-25(29)20-13-18-11-12-19(14-23(18)35-26(20)30)33-27(31)24-15-32-21-9-5-6-10-22(21)34-24/h2-14,16,24H,15H2,1H3,(H,28,29)
InChIKeyFGRQQVUDPHGZJF-UHFFFAOYSA-N
XLogP4.03
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-propan-2-ylphenoxy)acetate
CID 19186881
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate
CID 19186177
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19187216
naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7926832
[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
2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
CID 22684544
N-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795284
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185737
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 18143517

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 19186650) is [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(NC(=O)c1cc2ccc(OC(=O)C3COc4ccccc4O3)cc2oc1=O)c1ccccc1.
What is the InChIKey of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is FGRQQVUDPHGZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO7/c1-16(17-7-3-2-4-8-17)28-25(29)20-13-18-11-12-19(14-23(18)35-26(20)30)33-27(31)24-15-32-21-9-5-6-10-22(21)34-24/h2-14,16,24H,15H2,1H3,(H,28,29).
What are the key properties of [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 19186650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).