[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate

C24H23NO5 — CID 19185967

IUPAC[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2oc1=O
InChIInChI=1S/C24H23NO5/c1-5-12-25-21(26)19-13-16-8-11-18(14-20(16)30-23(19)28)29-22(27)15-6-9-17(10-7-15)24(2,3)4/h5-11,13-14H,1,12H2,2-4H3,(H,25,26)
InChIKeyOQOOEFMLLQWSOG-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.23
Rot. Bonds5

About [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate

[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate (PubChem CID 19185967) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate
PubChem CID19185967
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate
SMILESC=CCNC(=O)c1cc2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2oc1=O
InChIInChI=1S/C24H23NO5/c1-5-12-25-21(26)19-13-16-8-11-18(14-20(16)30-23(19)28)29-22(27)15-6-9-17(10-7-15)24(2,3)4/h5-11,13-14H,1,12H2,2-4H3,(H,25,26)
InChIKeyOQOOEFMLLQWSOG-UHFFFAOYSA-N
XLogP4.23
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

7-ethoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 5262767
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate
CID 19186673
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
CID 19187034
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186840
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
CID 19185817
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 19186540
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate
CID 19187357

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate?
The IUPAC name of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate (CID 19185967) is [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate?
The canonical SMILES for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate is C=CCNC(=O)c1cc2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate?
The InChIKey is OQOOEFMLLQWSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-5-12-25-21(26)19-13-16-8-11-18(14-20(16)30-23(19)28)29-22(27)15-6-9-17(10-7-15)24(2,3)4/h5-11,13-14H,1,12H2,2-4H3,(H,25,26).
What are the key properties of [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate?
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate has a molecular weight of 405.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 19185967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).