3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C27H22N2O5 — CID 4314074

IUPAC3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc2ccccc2cc1C(=O)NN=Cc1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C27H22N2O5/c1-33-25-15-21-7-3-2-6-20(21)14-24(25)26(30)29-28-16-18-9-11-23(12-10-18)34-17-19-5-4-8-22(13-19)27(31)32/h2-16H,17H2,1H3,(H,29,30)(H,31,32)
InChIKeyZNTMCCOSLMCNJH-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.89
Rot. Bonds8

About 3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 4314074) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID4314074
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc2ccccc2cc1C(=O)NN=Cc1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C27H22N2O5/c1-33-25-15-21-7-3-2-6-20(21)14-24(25)26(30)29-28-16-18-9-11-23(12-10-18)34-17-19-5-4-8-22(13-19)27(31)32/h2-16H,17H2,1H3,(H,29,30)(H,31,32)
InChIKeyZNTMCCOSLMCNJH-UHFFFAOYSA-N
XLogP4.89
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 5173302
2-methoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6068795
N-[(4-hydroxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3743730
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 135647002
3-methoxy-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6070681
4-[[2-ethoxy-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 6061464
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
4-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 584913
N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378459
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 1274166
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932965
3-hydroxy-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6906540

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 4314074) is 3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc2ccccc2cc1C(=O)NN=Cc1ccc(OCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is ZNTMCCOSLMCNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-33-25-15-21-7-3-2-6-20(21)14-24(25)26(30)29-28-16-18-9-11-23(12-10-18)34-17-19-5-4-8-22(13-19)27(31)32/h2-16H,17H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 454.48 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 4314074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).