[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate

C27H23NO6 — CID 19186708

IUPAC[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C27H23NO6/c1-18-7-10-21(11-8-18)32-17-25(29)33-22-12-9-20-15-23(27(31)34-24(20)16-22)26(30)28-14-13-19-5-3-2-4-6-19/h2-12,15-16H,13-14,17H2,1H3,(H,28,30)
InChIKeyIGYQOSJEKAAWRE-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.06
Rot. Bonds8

About [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate (PubChem CID 19186708) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
PubChem CID19186708
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C27H23NO6/c1-18-7-10-21(11-8-18)32-17-25(29)33-22-12-9-20-15-23(27(31)34-24(20)16-22)26(30)28-14-13-19-5-3-2-4-6-19/h2-12,15-16H,13-14,17H2,1H3,(H,28,30)
InChIKeyIGYQOSJEKAAWRE-UHFFFAOYSA-N
XLogP4.06
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.06
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'}

Analyze [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate
CID 19187357
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
CID 19187034
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19185533
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 19187487
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19186454
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19185547
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate?
The IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate (CID 19186708) is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate.
What is the SMILES notation for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate?
The canonical SMILES for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCCc4ccccc4)c(=O)oc3c2)cc1.
What is the InChIKey of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate?
The InChIKey is IGYQOSJEKAAWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c1-18-7-10-21(11-8-18)32-17-25(29)33-22-12-9-20-15-23(27(31)34-24(20)16-22)26(30)28-14-13-19-5-3-2-4-6-19/h2-12,15-16H,13-14,17H2,1H3,(H,28,30).
What are the key properties of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate?
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate has a molecular weight of 457.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 19186708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).