(4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate

C19H18N2O5 — CID 134874407

IUPAC(4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
SMILESCC(O)C(/N=C/C=C/c1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O5/c1-14(22)18(20-13-5-8-15-6-3-2-4-7-15)19(23)26-17-11-9-16(10-12-17)21(24)25/h2-14,18,22H,1H3/b8-5+,20-13+
InChIKeyZBXMPKFKFOHIPR-IYYWNBDZSA-N
MW354.36 g/mol
LogP3.03
Rot. Bonds7

About (4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate

(4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate (PubChem CID 134874407) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
PubChem CID134874407
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
SMILESCC(O)C(/N=C/C=C/c1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O5/c1-14(22)18(20-13-5-8-15-6-3-2-4-7-15)19(23)26-17-11-9-16(10-12-17)21(24)25/h2-14,18,22H,1H3/b8-5+,20-13+
InChIKeyZBXMPKFKFOHIPR-IYYWNBDZSA-N
XLogP3.03
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
CID 14498576
1-(4-nitrophenoxy)ethyl-(2-phenylethenyl)silane
CID 154115926
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
CID 92529886
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
CID 101116015
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate
CID 7244704
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
CID 175471707

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate?
The IUPAC name of (4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate (CID 134874407) is (4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate.
What is the SMILES notation for (4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate?
The canonical SMILES for (4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate is CC(O)C(/N=C/C=C/c1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate?
The InChIKey is ZBXMPKFKFOHIPR-IYYWNBDZSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-14(22)18(20-13-5-8-15-6-3-2-4-7-15)19(23)26-17-11-9-16(10-12-17)21(24)25/h2-14,18,22H,1H3/b8-5+,20-13+.
What are the key properties of (4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate?
(4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate has a molecular weight of 354.36 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate is sourced from PubChem (CID 134874407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).