2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

C19H22N4O2 — CID 4700416

IUPAC2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESC=CCOc1ccc(C=NNc2oc(C(CC)CC)nc2C#N)cc1
InChIInChI=1S/C19H22N4O2/c1-4-11-24-16-9-7-14(8-10-16)13-21-23-19-17(12-20)22-18(25-19)15(5-2)6-3/h4,7-10,13,15,23H,1,5-6,11H2,2-3H3
InChIKeyHMSMXLYHDUOEOG-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.46
Rot. Bonds9

About 2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (PubChem CID 4700416) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
PubChem CID4700416
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESC=CCOc1ccc(C=NNc2oc(C(CC)CC)nc2C#N)cc1
InChIInChI=1S/C19H22N4O2/c1-4-11-24-16-9-7-14(8-10-16)13-21-23-19-17(12-20)22-18(25-19)15(5-2)6-3/h4,7-10,13,15,23H,1,5-6,11H2,2-3H3
InChIKeyHMSMXLYHDUOEOG-UHFFFAOYSA-N
XLogP4.46
TPSA83.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-[(2E)-2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 44615473
2-pentan-3-yl-5-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 4700384
5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
CID 4700402
5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
CID 4700410
5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
CID 4700449
5-[2-[(4-ethylphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 4502080
2-tert-butyl-5-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983634
5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142572
5-[(2E)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142563
5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 3762318
5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6374654
5-[(2E)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142615

Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (CID 4700416) is 2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is C=CCOc1ccc(C=NNc2oc(C(CC)CC)nc2C#N)cc1.
What is the InChIKey of 2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is HMSMXLYHDUOEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-4-11-24-16-9-7-14(8-10-16)13-21-23-19-17(12-20)22-18(25-19)15(5-2)6-3/h4,7-10,13,15,23H,1,5-6,11H2,2-3H3.
What are the key properties of 2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 338.41 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4700416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).