2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid

C18H20N2O2 — CID 20982677

IUPAC2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCC(C)(C)c1ccc(/C=N/Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H20N2O2/c1-18(2,3)14-10-8-13(9-11-14)12-19-20-16-7-5-4-6-15(16)17(21)22/h4-12,20H,1-3H3,(H,21,22)/b19-12+
InChIKeySITZDLMMOTXRTP-XDHOZWIPSA-N
MW296.37 g/mol
LogP4.13
Rot. Bonds4

About 2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid

2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 20982677) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID20982677
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCC(C)(C)c1ccc(/C=N/Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H20N2O2/c1-18(2,3)14-10-8-13(9-11-14)12-19-20-16-7-5-4-6-15(16)17(21)22/h4-12,20H,1-3H3,(H,21,22)/b19-12+
InChIKeySITZDLMMOTXRTP-XDHOZWIPSA-N
XLogP4.13
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzoic acid
CID 75665244
2-[2-[(4-bromophenyl)methylidene]hydrazinyl]benzoic acid
CID 3905063
2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841337
2-[(2E)-2-[(4-morpholin-4-ylphenyl)methylidene]hydrazinyl]benzoic acid
CID 45327412
4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 9014672
N-[(4-tert-butylphenyl)methylideneamino]-2-hydroxybenzamide
CID 793892
2-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339797
2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339654
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841310
3-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]-4-hydroxybenzoic acid
CID 135406957
2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate
CID 142408404
2-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339708

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid (CID 20982677) is 2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid is CC(C)(C)c1ccc(/C=N/Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is SITZDLMMOTXRTP-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-18(2,3)14-10-8-13(9-11-14)12-19-20-16-7-5-4-6-15(16)17(21)22/h4-12,20H,1-3H3,(H,21,22)/b19-12+.
What are the key properties of 2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid?
2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 296.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 20982677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).