4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid

C23H21N3O5 — CID 126193154

IUPAC4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=N/NC(=O)Nc2ccccc2)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21N3O5/c1-30-20-9-5-6-18(14-24-26-23(29)25-19-7-3-2-4-8-19)21(20)31-15-16-10-12-17(13-11-16)22(27)28/h2-14H,15H2,1H3,(H,27,28)(H2,25,26,29)/b24-14+
InChIKeyJHDSTPFLIMJJFE-ZVHZXABRSA-N
MW419.44 g/mol
LogP4.13
Rot. Bonds8

About 4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126193154) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID126193154
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=N/NC(=O)Nc2ccccc2)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21N3O5/c1-30-20-9-5-6-18(14-24-26-23(29)25-19-7-3-2-4-8-19)21(20)31-15-16-10-12-17(13-11-16)22(27)28/h2-14H,15H2,1H3,(H,27,28)(H2,25,26,29)/b24-14+
InChIKeyJHDSTPFLIMJJFE-ZVHZXABRSA-N
XLogP4.13
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.13
H-Bond Donors ≤ 53
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

4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193597
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193213
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
4-amino-N-[(Z)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110514932
4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126192850
4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126342942
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3336064
4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192884
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid (CID 126193154) is 4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid is COc1cccc(/C=N/NC(=O)Nc2ccccc2)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is JHDSTPFLIMJJFE-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-30-20-9-5-6-18(14-24-26-23(29)25-19-7-3-2-4-8-19)21(20)31-15-16-10-12-17(13-11-16)22(27)28/h2-14H,15H2,1H3,(H,27,28)(H2,25,26,29)/b24-14+.
What are the key properties of 4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 419.44 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126193154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).