[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate

C17H14N2O4 — CID 6340131

IUPAC[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
SMILESCC(/C=C/c1ccccc1)=N/OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c1-13(7-8-14-5-3-2-4-6-14)18-23-17(20)15-9-11-16(12-10-15)19(21)22/h2-12H,1H3/b8-7+,18-13-
InChIKeyBROVXBKKUQWETD-JZYRRUABSA-N
MW310.31 g/mol
LogP3.84
Rot. Bonds5

About [(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate

[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate (PubChem CID 6340131) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
PubChem CID6340131
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
SMILESCC(/C=C/c1ccccc1)=N/OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c1-13(7-8-14-5-3-2-4-6-14)18-23-17(20)15-9-11-16(12-10-15)19(21)22/h2-12H,1H3/b8-7+,18-13-
InChIKeyBROVXBKKUQWETD-JZYRRUABSA-N
XLogP3.84
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
CID 118054189
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
CID 87841133
4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide
CID 92522954
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
[(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate
CID 11792048
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate?
The IUPAC name of [(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate (CID 6340131) is [(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate.
What is the SMILES notation for [(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate?
The canonical SMILES for [(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate is CC(/C=C/c1ccccc1)=N/OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate?
The InChIKey is BROVXBKKUQWETD-JZYRRUABSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-13(7-8-14-5-3-2-4-6-14)18-23-17(20)15-9-11-16(12-10-15)19(21)22/h2-12H,1H3/b8-7+,18-13-.
What are the key properties of [(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate?
[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate has a molecular weight of 310.31 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate is sourced from PubChem (CID 6340131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).