N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

C24H20N4O5 — CID 135957410

IUPACN-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1O
InChIInChI=1S/C24H20N4O5/c1-2-5-16-6-3-8-19(22(16)29)15-25-27-24(31)17-10-12-20(13-11-17)26-23(30)18-7-4-9-21(14-18)28(32)33/h2-4,6-15,29H,1,5H2,(H,26,30)(H,27,31)/b25-15+
InChIKeyZTSYSNZPQZPMNO-MFKUBSTISA-N
MW444.45 g/mol
LogP4.05
Rot. Bonds8

About N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (PubChem CID 135957410) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
PubChem CID135957410
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC NameN-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1O
InChIInChI=1S/C24H20N4O5/c1-2-5-16-6-3-8-19(22(16)29)15-25-27-24(31)17-10-12-20(13-11-17)26-23(30)18-7-4-9-21(14-18)28(32)33/h2-4,6-15,29H,1,5H2,(H,26,30)(H,27,31)/b25-15+
InChIKeyZTSYSNZPQZPMNO-MFKUBSTISA-N
XLogP4.05
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide
CID 136663059
3-benzamido-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135957409
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide
CID 136900689
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496113
N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496222
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135623996
3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135919

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (CID 135957410) is N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is C=CCc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1O.
What is the InChIKey of N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is ZTSYSNZPQZPMNO-MFKUBSTISA-N. The full InChI is InChI=1S/C24H20N4O5/c1-2-5-16-6-3-8-19(22(16)29)15-25-27-24(31)17-10-12-20(13-11-17)26-23(30)18-7-4-9-21(14-18)28(32)33/h2-4,6-15,29H,1,5H2,(H,26,30)(H,27,31)/b25-15+.
What are the key properties of N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 444.45 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 135957410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).