[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate

C27H23NO7 — CID 19185577

IUPAC[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C27H23NO7/c1-2-32-20-10-12-21(13-11-20)33-17-25(29)34-22-9-8-19-14-23(27(31)35-24(19)15-22)26(30)28-16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,28,30)
InChIKeyHPVMBHKFKPLMGT-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.11
Rot. Bonds9

About [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate (PubChem CID 19185577) has the molecular formula C27H23NO7 and a molecular weight of 473.48 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
PubChem CID19185577
Molecular FormulaC27H23NO7
Molecular Weight473.48 g/mol
Exact Mass473.15
IUPAC Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C27H23NO7/c1-2-32-20-10-12-21(13-11-20)33-17-25(29)34-22-9-8-19-14-23(27(31)35-24(19)15-22)26(30)28-16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,28,30)
InChIKeyHPVMBHKFKPLMGT-UHFFFAOYSA-N
XLogP4.11
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.11
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

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19185552
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19185487
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[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
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
CID 19187034
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19185477

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate?
The IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate (CID 19185577) is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate.
What is the SMILES notation for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate?
The canonical SMILES for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate is CCOc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1.
What is the InChIKey of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate?
The InChIKey is HPVMBHKFKPLMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO7/c1-2-32-20-10-12-21(13-11-20)33-17-25(29)34-22-9-8-19-14-23(27(31)35-24(19)15-22)26(30)28-16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,28,30).
What are the key properties of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate?
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate has a molecular weight of 473.48 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate is sourced from PubChem (CID 19185577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).