1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea

C18H17N3O3 — CID 54338808

IUPAC1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
SMILESC[C@H](C=Cc1cccc(Oc2ccc(C#N)cc2)c1)N(O)C(N)=O
InChIInChI=1S/C18H17N3O3/c1-13(21(23)18(20)22)5-6-14-3-2-4-17(11-14)24-16-9-7-15(12-19)8-10-16/h2-11,13,23H,1H3,(H2,20,22)/t13-/m1/s1
InChIKeyTXLPREYNNCJXKJ-CYBMUJFWSA-N
MW323.35 g/mol
LogP3.52
Rot. Bonds5

About 1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea

1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea (PubChem CID 54338808) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
PubChem CID54338808
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
SMILESC[C@H](C=Cc1cccc(Oc2ccc(C#N)cc2)c1)N(O)C(N)=O
InChIInChI=1S/C18H17N3O3/c1-13(21(23)18(20)22)5-6-14-3-2-4-17(11-14)24-16-9-7-15(12-19)8-10-16/h2-11,13,23H,1H3,(H2,20,22)/t13-/m1/s1
InChIKeyTXLPREYNNCJXKJ-CYBMUJFWSA-N
XLogP3.52
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea?
The IUPAC name of 1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea (CID 54338808) is 1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea.
What is the SMILES notation for 1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea?
The canonical SMILES for 1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea is C[C@H](C=Cc1cccc(Oc2ccc(C#N)cc2)c1)N(O)C(N)=O.
What is the InChIKey of 1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea?
The InChIKey is TXLPREYNNCJXKJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-13(21(23)18(20)22)5-6-14-3-2-4-17(11-14)24-16-9-7-15(12-19)8-10-16/h2-11,13,23H,1H3,(H2,20,22)/t13-/m1/s1.
What are the key properties of 1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea?
1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea has a molecular weight of 323.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea is sourced from PubChem (CID 54338808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).