N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide

C23H20N4O6 — CID 135460507

IUPACN-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1O
InChIInChI=1S/C23H20N4O6/c1-14-3-5-15(6-4-14)22(29)25-18-9-7-16(8-10-18)23(30)26-24-13-17-11-19(27(31)32)12-20(33-2)21(17)28/h3-13,28H,1-2H3,(H,25,29)(H,26,30)/b24-13+
InChIKeyPNECWIPEXQYNEW-ZMOGYAJESA-N
MW448.44 g/mol
LogP3.63
Rot. Bonds7

About N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide

N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide (PubChem CID 135460507) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide
PubChem CID135460507
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC NameN-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1O
InChIInChI=1S/C23H20N4O6/c1-14-3-5-15(6-4-14)22(29)25-18-9-7-16(8-10-18)23(30)26-24-13-17-11-19(27(31)32)12-20(33-2)21(17)28/h3-13,28H,1-2H3,(H,25,29)(H,26,30)/b24-13+
InChIKeyPNECWIPEXQYNEW-ZMOGYAJESA-N
XLogP3.63
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide (CID 135460507) is N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1O.
What is the InChIKey of N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide?
The InChIKey is PNECWIPEXQYNEW-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H20N4O6/c1-14-3-5-15(6-4-14)22(29)25-18-9-7-16(8-10-18)23(30)26-24-13-17-11-19(27(31)32)12-20(33-2)21(17)28/h3-13,28H,1-2H3,(H,25,29)(H,26,30)/b24-13+.
What are the key properties of N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide?
N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide has a molecular weight of 448.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 135460507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).