2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol

C22H17N3O5 — CID 136795435

IUPAC2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1oc2ccccc2c1/N=C/c1ccccc1O
InChIInChI=1S/C22H17N3O5/c1-29-20-11-10-15(25(27)28)12-17(20)24-22-21(16-7-3-5-9-19(16)30-22)23-13-14-6-2-4-8-18(14)26/h2-13,24,26H,1H3/b23-13+
InChIKeyAYEPBQUBACNCDP-YDZHTSKRSA-N
MW403.39 g/mol
LogP5.55
Rot. Bonds6

About 2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol

2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol (PubChem CID 136795435) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol
PubChem CID136795435
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1oc2ccccc2c1/N=C/c1ccccc1O
InChIInChI=1S/C22H17N3O5/c1-29-20-11-10-15(25(27)28)12-17(20)24-22-21(16-7-3-5-9-19(16)30-22)23-13-14-6-2-4-8-18(14)26/h2-13,24,26H,1H3/b23-13+
InChIKeyAYEPBQUBACNCDP-YDZHTSKRSA-N
XLogP5.55
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 3913150
4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine
CID 139785838
2-[(2-amino-5-nitrophenyl)iminomethyl]phenol
CID 136877308
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3512966
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595
(E)-3-(2-bromophenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 46809317
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
N-benzyl-4-methoxy-8-nitrodibenzofuran-1-carboxamide
CID 21105721
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol?
The IUPAC name of 2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol (CID 136795435) is 2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol?
The canonical SMILES for 2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol is COc1ccc([N+](=O)[O-])cc1Nc1oc2ccccc2c1/N=C/c1ccccc1O.
What is the InChIKey of 2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol?
The InChIKey is AYEPBQUBACNCDP-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-29-20-11-10-15(25(27)28)12-17(20)24-22-21(16-7-3-5-9-19(16)30-22)23-13-14-6-2-4-8-18(14)26/h2-13,24,26H,1H3/b23-13+.
What are the key properties of 2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol?
2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol has a molecular weight of 403.39 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-5-nitroanilino)-1-benzofuran-3-yl]iminomethyl]phenol is sourced from PubChem (CID 136795435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).