(4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid

C32H26N4O5 — CID 170843879

IUPAC(4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid
SMILESCOc1ccccc1/N=C(\O)C1=Cc2ccccc2/C(=N\Nc2cc(/C(O)=N/c3ccccc3)ccc2OC)C1=O
InChIInChI=1S/C32H26N4O5/c1-40-27-15-9-8-14-25(27)34-32(39)24-18-20-10-6-7-13-23(20)29(30(24)37)36-35-26-19-21(16-17-28(26)41-2)31(38)33-22-11-4-3-5-12-22/h3-19,35H,1-2H3,(H,33,38)(H,34,39)/b36-29+
InChIKeyHMPZONMWIBEZSH-ZONNCAFXSA-N
MW546.58 g/mol
LogP6.41
Rot. Bonds8

About (4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid

(4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid (PubChem CID 170843879) has the molecular formula C32H26N4O5 and a molecular weight of 546.58 g/mol. Its IUPAC name is (4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid.

Molecular Properties

Compound Name(4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid
PubChem CID170843879
Molecular FormulaC32H26N4O5
Molecular Weight546.58 g/mol
Exact Mass546.19
IUPAC Name(4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid
SMILESCOc1ccccc1/N=C(\O)C1=Cc2ccccc2/C(=N\Nc2cc(/C(O)=N/c3ccccc3)ccc2OC)C1=O
InChIInChI=1S/C32H26N4O5/c1-40-27-15-9-8-14-25(27)34-32(39)24-18-20-10-6-7-13-23(20)29(30(24)37)36-35-26-19-21(16-17-28(26)41-2)31(38)33-22-11-4-3-5-12-22/h3-19,35H,1-2H3,(H,33,38)(H,34,39)/b36-29+
InChIKeyHMPZONMWIBEZSH-ZONNCAFXSA-N
XLogP6.41
TPSA125.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[4-[4-[(2Z)-2-[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-3-oxo-N-phenylnaphthalene-2-carboximidic acid
CID 172916888
4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione
CID 21234003
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
3,4-dimethoxy-N-[(Z)-(3-oxoinden-1-ylidene)amino]benzamide
CID 6027685
methyl 3-[[1-amino-2-(2-methoxyphenoxy)ethylidene]amino]-4-methoxybenzoate
CID 18364959
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
CID 71561775
methyl 4-methoxy-3-[(2Z)-2-(1-methyl-2-oxopiperidin-3-ylidene)hydrazinyl]benzoate
CID 87588129
N-(1,3-dioxoisoindol-2-yl)-3,4-dimethoxybenzamide
CID 4923492
methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate
CID 54202890
(3E)-3-[(2-methoxyphenyl)hydrazinylidene]-4-oxo-7-[[(6E)-5-oxo-7-sulfo-6-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonic acid
CID 20844399
N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid
CID 136918743
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate
CID 5088459

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid?
The IUPAC name of (4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid (CID 170843879) is (4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid.
What is the SMILES notation for (4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid?
The canonical SMILES for (4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid is COc1ccccc1/N=C(\O)C1=Cc2ccccc2/C(=N\Nc2cc(/C(O)=N/c3ccccc3)ccc2OC)C1=O.
What is the InChIKey of (4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid?
The InChIKey is HMPZONMWIBEZSH-ZONNCAFXSA-N. The full InChI is InChI=1S/C32H26N4O5/c1-40-27-15-9-8-14-25(27)34-32(39)24-18-20-10-6-7-13-23(20)29(30(24)37)36-35-26-19-21(16-17-28(26)41-2)31(38)33-22-11-4-3-5-12-22/h3-19,35H,1-2H3,(H,33,38)(H,34,39)/b36-29+.
What are the key properties of (4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid?
(4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid has a molecular weight of 546.58 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]hydrazinylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid is sourced from PubChem (CID 170843879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).