1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea

C22H22ClN3O4 — CID 54137033

IUPAC1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea
SMILESCc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(C=CC(C)N(O)C(N)=O)c1
InChIInChI=1S/C22H22ClN3O4/c1-14(26(28)22(24)27)6-7-16-4-3-5-19(12-16)29-13-20-15(2)30-21(25-20)17-8-10-18(23)11-9-17/h3-12,14,28H,13H2,1-2H3,(H2,24,27)
InChIKeyNYLKYHPCLPTSGT-UHFFFAOYSA-N
MW427.89 g/mol
LogP5.05
Rot. Bonds7

About 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea

1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea (PubChem CID 54137033) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea
PubChem CID54137033
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea
SMILESCc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(C=CC(C)N(O)C(N)=O)c1
InChIInChI=1S/C22H22ClN3O4/c1-14(26(28)22(24)27)6-7-16-4-3-5-19(12-16)29-13-20-15(2)30-21(25-20)17-8-10-18(23)11-9-17/h3-12,14,28H,13H2,1-2H3,(H2,24,27)
InChIKeyNYLKYHPCLPTSGT-UHFFFAOYSA-N
XLogP5.05
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea?
The IUPAC name of 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea (CID 54137033) is 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea is Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(C=CC(C)N(O)C(N)=O)c1.
What is the InChIKey of 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea?
The InChIKey is NYLKYHPCLPTSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-14(26(28)22(24)27)6-7-16-4-3-5-19(12-16)29-13-20-15(2)30-21(25-20)17-8-10-18(23)11-9-17/h3-12,14,28H,13H2,1-2H3,(H2,24,27).
What are the key properties of 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea?
1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea has a molecular weight of 427.89 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea is sourced from PubChem (CID 54137033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).