4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid

C18H18N2O4 — CID 39365688

IUPAC4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccccc1O[C@H](C)C(=O)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O4/c1-12-5-3-4-6-16(12)24-13(2)17(21)20-19-11-14-7-9-15(10-8-14)18(22)23/h3-11,13H,1-2H3,(H,20,21)(H,22,23)/b19-11+/t13-/m1/s1
InChIKeyQSNRVCHTOUJFQQ-OTGIAGGSSA-N
MW326.35 g/mol
LogP2.61
Rot. Bonds6

About 4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 39365688) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID39365688
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccccc1O[C@H](C)C(=O)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O4/c1-12-5-3-4-6-16(12)24-13(2)17(21)20-19-11-14-7-9-15(10-8-14)18(22)23/h3-11,13H,1-2H3,(H,20,21)(H,22,23)/b19-11+/t13-/m1/s1
InChIKeyQSNRVCHTOUJFQQ-OTGIAGGSSA-N
XLogP2.61
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 784771
(2R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenoxypropanamide
CID 135603975
[4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619205
4-[2-[[4-(2-methylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841204
[4-[(2-phenoxypropanoylhydrazinylidene)methyl]phenyl] benzoate
CID 4633646
2-[4-[(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 3364097
(2S)-N-[(Z)-benzylideneamino]-2-(4-chlorophenoxy)propanamide
CID 5395999
4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 9014672
N-[(4-methylphenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4939949
(2R)-N-[(Z)-naphthalen-2-ylmethylideneamino]-2-naphthalen-1-yloxypropanamide
CID 7039270
4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid
CID 126024150
(2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide
CID 8980999

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid (CID 39365688) is 4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid is Cc1ccccc1O[C@H](C)C(=O)N/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is QSNRVCHTOUJFQQ-OTGIAGGSSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12-5-3-4-6-16(12)24-13(2)17(21)20-19-11-14-7-9-15(10-8-14)18(22)23/h3-11,13H,1-2H3,(H,20,21)(H,22,23)/b19-11+/t13-/m1/s1.
What are the key properties of 4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 39365688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).