[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate

C27H21NO6 — CID 19187034

IUPAC[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)COc3ccc(-c4ccccc4)cc3)cc2oc1=O
InChIInChI=1S/C27H21NO6/c1-2-14-28-26(30)23-15-20-10-13-22(16-24(20)34-27(23)31)33-25(29)17-32-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h2-13,15-16H,1,14,17H2,(H,28,30)
InChIKeyUWECBKMEZCXJMC-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.36
Rot. Bonds8

About [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate

[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate (PubChem CID 19187034) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
PubChem CID19187034
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)COc3ccc(-c4ccccc4)cc3)cc2oc1=O
InChIInChI=1S/C27H21NO6/c1-2-14-28-26(30)23-15-20-10-13-22(16-24(20)34-27(23)31)33-25(29)17-32-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h2-13,15-16H,1,14,17H2,(H,28,30)
InChIKeyUWECBKMEZCXJMC-UHFFFAOYSA-N
XLogP4.36
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186840
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
7-ethoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 5262767
(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate
CID 19186694
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate
CID 19186673

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate?
The IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate (CID 19187034) is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate.
What is the SMILES notation for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate?
The canonical SMILES for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate is C=CCNC(=O)c1cc2ccc(OC(=O)COc3ccc(-c4ccccc4)cc3)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate?
The InChIKey is UWECBKMEZCXJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c1-2-14-28-26(30)23-15-20-10-13-22(16-24(20)34-27(23)31)33-25(29)17-32-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h2-13,15-16H,1,14,17H2,(H,28,30).
What are the key properties of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate?
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate has a molecular weight of 455.47 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate is sourced from PubChem (CID 19187034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).