1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea

C20H20N2O4 — CID 95163567

IUPAC1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea
SMILESCCN(C(=O)Nc1ccc2oc(=O)ccc2c1)[C@@H](C)c1cccc(O)c1
InChIInChI=1S/C20H20N2O4/c1-3-22(13(2)14-5-4-6-17(23)12-14)20(25)21-16-8-9-18-15(11-16)7-10-19(24)26-18/h4-13,23H,3H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyOYWINCZIAZYAHP-ZDUSSCGKSA-N
MW352.39 g/mol
LogP4.11
Rot. Bonds4

About 1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea

1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea (PubChem CID 95163567) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea.

Molecular Properties

Compound Name1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea
PubChem CID95163567
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea
SMILESCCN(C(=O)Nc1ccc2oc(=O)ccc2c1)[C@@H](C)c1cccc(O)c1
InChIInChI=1S/C20H20N2O4/c1-3-22(13(2)14-5-4-6-17(23)12-14)20(25)21-16-8-9-18-15(11-16)7-10-19(24)26-18/h4-13,23H,3H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyOYWINCZIAZYAHP-ZDUSSCGKSA-N
XLogP4.11
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea?
The IUPAC name of 1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea (CID 95163567) is 1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea.
What is the SMILES notation for 1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea?
The canonical SMILES for 1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea is CCN(C(=O)Nc1ccc2oc(=O)ccc2c1)[C@@H](C)c1cccc(O)c1.
What is the InChIKey of 1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea?
The InChIKey is OYWINCZIAZYAHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-22(13(2)14-5-4-6-17(23)12-14)20(25)21-16-8-9-18-15(11-16)7-10-19(24)26-18/h4-13,23H,3H2,1-2H3,(H,21,25)/t13-/m0/s1.
What are the key properties of 1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea?
1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea has a molecular weight of 352.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-(2-oxochromen-6-yl)urea is sourced from PubChem (CID 95163567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).