[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea

C25H28N4O5 — CID 54712303

IUPAC[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea
SMILESC/C(=N\NC(N)=O)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H28N4O5/c1-16(27-28-25(26)32)19(15-29-11-13-33-14-12-29)21(17-7-3-2-4-8-17)22-23(30)18-9-5-6-10-20(18)34-24(22)31/h2-10,19,21,30H,11-15H2,1H3,(H3,26,28,32)/b27-16+
InChIKeyGAKNCNGVZRTVCR-JVWAILMASA-N
MW464.52 g/mol
LogP2.62
Rot. Bonds7

About [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea

[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea (PubChem CID 54712303) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea
PubChem CID54712303
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea
SMILESC/C(=N\NC(N)=O)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H28N4O5/c1-16(27-28-25(26)32)19(15-29-11-13-33-14-12-29)21(17-7-3-2-4-8-17)22-23(30)18-9-5-6-10-20(18)34-24(22)31/h2-10,19,21,30H,11-15H2,1H3,(H3,26,28,32)/b27-16+
InChIKeyGAKNCNGVZRTVCR-JVWAILMASA-N
XLogP2.62
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea?
The IUPAC name of [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea (CID 54712303) is [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea.
What is the SMILES notation for [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea?
The canonical SMILES for [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea is C/C(=N\NC(N)=O)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea?
The InChIKey is GAKNCNGVZRTVCR-JVWAILMASA-N. The full InChI is InChI=1S/C25H28N4O5/c1-16(27-28-25(26)32)19(15-29-11-13-33-14-12-29)21(17-7-3-2-4-8-17)22-23(30)18-9-5-6-10-20(18)34-24(22)31/h2-10,19,21,30H,11-15H2,1H3,(H3,26,28,32)/b27-16+.
What are the key properties of [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea?
[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea has a molecular weight of 464.52 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea is sourced from PubChem (CID 54712303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).