3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea

C21H24N2O4 — CID 14971290

IUPAC3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea
SMILESCCCCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIInChI=1S/C21H24N2O4/c1-2-3-11-22-21(24)23(25)14-16-12-17-13-19(9-10-20(17)26-15-16)27-18-7-5-4-6-8-18/h4-10,12-13,25H,2-3,11,14-15H2,1H3,(H,22,24)
InChIKeyDSHMDPQTDXKKIG-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.46
Rot. Bonds7

About 3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea

3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea (PubChem CID 14971290) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea.

Molecular Properties

Compound Name3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea
PubChem CID14971290
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea
SMILESCCCCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIInChI=1S/C21H24N2O4/c1-2-3-11-22-21(24)23(25)14-16-12-17-13-19(9-10-20(17)26-15-16)27-18-7-5-4-6-8-18/h4-10,12-13,25H,2-3,11,14-15H2,1H3,(H,22,24)
InChIKeyDSHMDPQTDXKKIG-UHFFFAOYSA-N
XLogP4.46
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea?
The IUPAC name of 3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea (CID 14971290) is 3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea.
What is the SMILES notation for 3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea?
The canonical SMILES for 3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea is CCCCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1.
What is the InChIKey of 3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea?
The InChIKey is DSHMDPQTDXKKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-3-11-22-21(24)23(25)14-16-12-17-13-19(9-10-20(17)26-15-16)27-18-7-5-4-6-8-18/h4-10,12-13,25H,2-3,11,14-15H2,1H3,(H,22,24).
What are the key properties of 3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea?
3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea has a molecular weight of 368.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-hydroxy-1-[(6-phenoxy-2H-chromen-3-yl)methyl]urea is sourced from PubChem (CID 14971290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).