[(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate

C18H17NO3 — CID 139841539

IUPAC[(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate
SMILESC=CC(O)CC(=NOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-16(20)13-17(14-9-5-3-6-10-14)19-22-18(21)15-11-7-4-8-12-15/h2-12,16,20H,1,13H2
InChIKeyACQKKQWWODNKOB-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.18
Rot. Bonds6

About [(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate

[(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate (PubChem CID 139841539) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate.

Molecular Properties

Compound Name[(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate
PubChem CID139841539
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate
SMILESC=CC(O)CC(=NOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-16(20)13-17(14-9-5-3-6-10-14)19-22-18(21)15-11-7-4-8-12-15/h2-12,16,20H,1,13H2
InChIKeyACQKKQWWODNKOB-UHFFFAOYSA-N
XLogP3.18
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-hydroxyimino-5-phenylpent-1-en-3-ol
CID 139841509
[(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate
CID 139841480
[(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate
CID 21025668
(1-phenylhexylideneamino) 4-phenylbenzoate
CID 3098243
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
(1-oxobutan-2-ylideneamino) benzoate
CID 175932677
[(E)-1-phenylpropylideneamino] pyridine-3-carboxylate
CID 10106353
[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974
N-hydroperoxy-1-phenylbut-3-en-1-imine
CID 87907141

Frequently Asked Questions

What is the IUPAC name of [(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate?
The IUPAC name of [(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate (CID 139841539) is [(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate.
What is the SMILES notation for [(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate?
The canonical SMILES for [(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate is C=CC(O)CC(=NOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate?
The InChIKey is ACQKKQWWODNKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-16(20)13-17(14-9-5-3-6-10-14)19-22-18(21)15-11-7-4-8-12-15/h2-12,16,20H,1,13H2.
What are the key properties of [(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate?
[(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate has a molecular weight of 295.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate is sourced from PubChem (CID 139841539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).