[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate

C26H23N3O7 — CID 118054184

IUPAC[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
SMILESCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H23N3O7/c1-2-3-5-10-23(27-36-26(31)20-8-6-4-7-9-20)25(30)19-13-11-18(12-14-19)22-16-15-21(28(32)33)17-24(22)29(34)35/h4,6-9,11-17H,2-3,5,10H2,1H3/b27-23-
InChIKeyCQIMNVBBNXFHBR-VYIQYICTSA-N
MW489.48 g/mol
LogP6.15
Rot. Bonds11

About [(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate

[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate (PubChem CID 118054184) has the molecular formula C26H23N3O7 and a molecular weight of 489.48 g/mol. Its IUPAC name is [(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
PubChem CID118054184
Molecular FormulaC26H23N3O7
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Name[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
SMILESCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H23N3O7/c1-2-3-5-10-23(27-36-26(31)20-8-6-4-7-9-20)25(30)19-13-11-18(12-14-19)22-16-15-21(28(32)33)17-24(22)29(34)35/h4,6-9,11-17H,2-3,5,10H2,1H3/b27-23-
InChIKeyCQIMNVBBNXFHBR-VYIQYICTSA-N
XLogP6.15
TPSA142.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
CID 174717450
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
CID 118054189
[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate
CID 118054115
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one
CID 142732756
[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
CID 175013412
[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
CID 118054103
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate (CID 118054184) is [(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate is CCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate?
The InChIKey is CQIMNVBBNXFHBR-VYIQYICTSA-N. The full InChI is InChI=1S/C26H23N3O7/c1-2-3-5-10-23(27-36-26(31)20-8-6-4-7-9-20)25(30)19-13-11-18(12-14-19)22-16-15-21(28(32)33)17-24(22)29(34)35/h4,6-9,11-17H,2-3,5,10H2,1H3/b27-23-.
What are the key properties of [(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate?
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate has a molecular weight of 489.48 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate is sourced from PubChem (CID 118054184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).