N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide

C27H19N3O5 — CID 3755127

IUPACN-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESO=C(NN=Cc1ccccc1OCc1cccc2ccccc12)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C27H19N3O5/c31-27(26-15-21-14-22(30(32)33)12-13-25(21)35-26)29-28-16-19-7-2-4-11-24(19)34-17-20-9-5-8-18-6-1-3-10-23(18)20/h1-16H,17H2,(H,29,31)
InChIKeyMPOATDMKGHMDJW-UHFFFAOYSA-N
MW465.47 g/mol
LogP5.84
Rot. Bonds7

About N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide

N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 3755127) has the molecular formula C27H19N3O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
PubChem CID3755127
Molecular FormulaC27H19N3O5
Molecular Weight465.47 g/mol
Exact Mass465.13
IUPAC NameN-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESO=C(NN=Cc1ccccc1OCc1cccc2ccccc12)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C27H19N3O5/c31-27(26-15-21-14-22(30(32)33)12-13-25(21)35-26)29-28-16-19-7-2-4-11-24(19)34-17-20-9-5-8-18-6-1-3-10-23(18)20/h1-16H,17H2,(H,29,31)
InChIKeyMPOATDMKGHMDJW-UHFFFAOYSA-N
XLogP5.84
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.84
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'}

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Related Compounds

N-[[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1497044
(2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249456
N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 121005396
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4215003
3-methyl-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 96892720
N-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 96878778
N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6026439
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137138898
5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126028451
2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 958206
2-[2-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5426350
5-ethoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126194492

Frequently Asked Questions

What is the IUPAC name of N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (CID 3755127) is N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is O=C(NN=Cc1ccccc1OCc1cccc2ccccc12)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is MPOATDMKGHMDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O5/c31-27(26-15-21-14-22(30(32)33)12-13-25(21)35-26)29-28-16-19-7-2-4-11-24(19)34-17-20-9-5-8-18-6-1-3-10-23(18)20/h1-16H,17H2,(H,29,31).
What are the key properties of N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 465.47 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3755127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).