[(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate

C19H19NO3 — CID 139841480

IUPAC[(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate
SMILESC=CC(O)C(C)C(=NOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-3-17(21)14(2)18(15-10-6-4-7-11-15)20-23-19(22)16-12-8-5-9-13-16/h3-14,17,21H,1H2,2H3
InChIKeyMRFQIAKSJAISSR-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.43
Rot. Bonds6

About [(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate

[(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate (PubChem CID 139841480) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is [(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate.

Molecular Properties

Compound Name[(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate
PubChem CID139841480
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name[(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate
SMILESC=CC(O)C(C)C(=NOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-3-17(21)14(2)18(15-10-6-4-7-11-15)20-23-19(22)16-12-8-5-9-13-16/h3-14,17,21H,1H2,2H3
InChIKeyMRFQIAKSJAISSR-UHFFFAOYSA-N
XLogP3.43
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.43
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

[(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate
CID 139841539
[(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate
CID 21025668
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(E)-ethylideneamino] benzoate
CID 59571787
(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
CID 11735641
(1-oxobutan-2-ylideneamino) benzoate
CID 175932677
[(Z)-[acetamido(phenyl)methylidene]amino] benzoate
CID 135525655
benzoyl benzenecarboperoxoate;2-ethenylphenol
CID 174484320
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488

Frequently Asked Questions

What is the IUPAC name of [(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate?
The IUPAC name of [(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate (CID 139841480) is [(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate.
What is the SMILES notation for [(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate?
The canonical SMILES for [(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate is C=CC(O)C(C)C(=NOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate?
The InChIKey is MRFQIAKSJAISSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-17(21)14(2)18(15-10-6-4-7-11-15)20-23-19(22)16-12-8-5-9-13-16/h3-14,17,21H,1H2,2H3.
What are the key properties of [(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate?
[(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate has a molecular weight of 309.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate is sourced from PubChem (CID 139841480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).