[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate

C21H17NO5 — CID 19187547

IUPAC[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
SMILESCCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccccc3)cc2oc1=O
InChIInChI=1S/C21H17NO5/c1-2-22-20(24)17-12-15-9-10-16(13-18(15)27-21(17)25)26-19(23)11-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,22,24)/b11-8+
InChIKeyWTPVCDWZAFDXOW-DHZHZOJOSA-N
MW363.37 g/mol
LogP3.16
Rot. Bonds5

About [3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate

[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate (PubChem CID 19187547) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is [3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID19187547
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
SMILESCCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccccc3)cc2oc1=O
InChIInChI=1S/C21H17NO5/c1-2-22-20(24)17-12-15-9-10-16(13-18(15)27-21(17)25)26-19(23)11-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,22,24)/b11-8+
InChIKeyWTPVCDWZAFDXOW-DHZHZOJOSA-N
XLogP3.16
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186467
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19185477
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19185487
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19186454
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19182022
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19186421
[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 19185246
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805

Frequently Asked Questions

What is the IUPAC name of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate (CID 19187547) is [3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate is CCNC(=O)c1cc2ccc(OC(=O)/C=C/c3ccccc3)cc2oc1=O.
What is the InChIKey of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is WTPVCDWZAFDXOW-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H17NO5/c1-2-22-20(24)17-12-15-9-10-16(13-18(15)27-21(17)25)26-19(23)11-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,22,24)/b11-8+.
What are the key properties of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate?
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 363.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 19187547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).