[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate

C25H19NO6 — CID 19185467

IUPAC[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)c1
InChIInChI=1S/C25H19NO6/c1-30-19-9-5-8-18(12-19)24(28)31-20-11-10-17-13-21(25(29)32-22(17)14-20)23(27)26-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,26,27)
InChIKeyYLNVMJKIQBCGDI-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.95
Rot. Bonds6

About [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate (PubChem CID 19185467) has the molecular formula C25H19NO6 and a molecular weight of 429.43 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
PubChem CID19185467
Molecular FormulaC25H19NO6
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)c1
InChIInChI=1S/C25H19NO6/c1-30-19-9-5-8-18(12-19)24(28)31-20-11-10-17-13-21(25(29)32-22(17)14-20)23(27)26-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,26,27)
InChIKeyYLNVMJKIQBCGDI-UHFFFAOYSA-N
XLogP3.95
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.95
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

7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 19185499
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19185477
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
7-methoxy-2-oxo-N'-(2-phenylacetyl)chromene-3-carbohydrazide
CID 5262581
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
CID 19185817
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19185487
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19185552

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate?
The IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate (CID 19185467) is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate.
What is the SMILES notation for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate?
The canonical SMILES for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)c1.
What is the InChIKey of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate?
The InChIKey is YLNVMJKIQBCGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO6/c1-30-19-9-5-8-18(12-19)24(28)31-20-11-10-17-13-21(25(29)32-22(17)14-20)23(27)26-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,26,27).
What are the key properties of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate?
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate has a molecular weight of 429.43 g/mol, XLogP of 3.95, 6 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] 3-methoxybenzoate is sourced from PubChem (CID 19185467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).