[(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea

C21H19N3O4 — CID 118725785

IUPAC[(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea
SMILESCOc1ccc2ccc(=O)oc2c1C(/C=C/c1ccc(C)cc1)=N/NC(N)=O
InChIInChI=1S/C21H19N3O4/c1-13-3-5-14(6-4-13)7-10-16(23-24-21(22)26)19-17(27-2)11-8-15-9-12-18(25)28-20(15)19/h3-12H,1-2H3,(H3,22,24,26)/b10-7+,23-16+
InChIKeyJICGEJOVJUHWTA-CBVNATGFSA-N
MW377.40 g/mol
LogP3.20
Rot. Bonds5

About [(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea

[(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea (PubChem CID 118725785) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea
PubChem CID118725785
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea
SMILESCOc1ccc2ccc(=O)oc2c1C(/C=C/c1ccc(C)cc1)=N/NC(N)=O
InChIInChI=1S/C21H19N3O4/c1-13-3-5-14(6-4-13)7-10-16(23-24-21(22)26)19-17(27-2)11-8-15-9-12-18(25)28-20(15)19/h3-12H,1-2H3,(H3,22,24,26)/b10-7+,23-16+
InChIKeyJICGEJOVJUHWTA-CBVNATGFSA-N
XLogP3.20
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea?
The IUPAC name of [(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea (CID 118725785) is [(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea.
What is the SMILES notation for [(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea?
The canonical SMILES for [(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea is COc1ccc2ccc(=O)oc2c1C(/C=C/c1ccc(C)cc1)=N/NC(N)=O.
What is the InChIKey of [(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea?
The InChIKey is JICGEJOVJUHWTA-CBVNATGFSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-3-5-14(6-4-13)7-10-16(23-24-21(22)26)19-17(27-2)11-8-15-9-12-18(25)28-20(15)19/h3-12H,1-2H3,(H3,22,24,26)/b10-7+,23-16+.
What are the key properties of [(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea?
[(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea has a molecular weight of 377.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea is sourced from PubChem (CID 118725785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).