3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide

C25H22N4O5 — CID 3905705

IUPAC3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=NNC(=O)c2cc3ccccc3cc2O)c1C
InChIInChI=1S/C25H22N4O5/c1-15-10-19(16(2)28(15)22-9-8-20(29(32)33)13-24(22)34-3)14-26-27-25(31)21-11-17-6-4-5-7-18(17)12-23(21)30/h4-14,30H,1-3H3,(H,27,31)
InChIKeyXXEJZZYTJHONBB-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.63
Rot. Bonds6

About 3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide

3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide (PubChem CID 3905705) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
PubChem CID3905705
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=NNC(=O)c2cc3ccccc3cc2O)c1C
InChIInChI=1S/C25H22N4O5/c1-15-10-19(16(2)28(15)22-9-8-20(29(32)33)13-24(22)34-3)14-26-27-25(31)21-11-17-6-4-5-7-18(17)12-23(21)30/h4-14,30H,1-3H3,(H,27,31)
InChIKeyXXEJZZYTJHONBB-UHFFFAOYSA-N
XLogP4.63
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hzone_acyl_naphthol(22)', '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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Related Compounds

N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19061018
N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 126008480
N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 1286043
3-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 3101754
N-[(E)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 126006317
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 29147049
2-(2,4-dimethylphenyl)-N-[(Z)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92657787
4-chloro-N-[(Z)-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126199866
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396091
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395826
N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5437236
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126054390

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide (CID 3905705) is 3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=NNC(=O)c2cc3ccccc3cc2O)c1C.
What is the InChIKey of 3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?
The InChIKey is XXEJZZYTJHONBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-15-10-19(16(2)28(15)22-9-8-20(29(32)33)13-24(22)34-3)14-26-27-25(31)21-11-17-6-4-5-7-18(17)12-23(21)30/h4-14,30H,1-3H3,(H,27,31).
What are the key properties of 3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?
3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide is sourced from PubChem (CID 3905705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).