3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid

C18H19NO4 — CID 23991610

IUPAC3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid
SMILESCCOc1ccc(/C=N/c2cccc(C(=O)O)c2)c(OCC)c1
InChIInChI=1S/C18H19NO4/c1-3-22-16-9-8-14(17(11-16)23-4-2)12-19-15-7-5-6-13(10-15)18(20)21/h5-12H,3-4H2,1-2H3,(H,20,21)/b19-12+
InChIKeySABAYJKCLAZKMW-XDHOZWIPSA-N
MW313.35 g/mol
LogP3.93
Rot. Bonds7

About 3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid

3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid (PubChem CID 23991610) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid
PubChem CID23991610
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid
SMILESCCOc1ccc(/C=N/c2cccc(C(=O)O)c2)c(OCC)c1
InChIInChI=1S/C18H19NO4/c1-3-22-16-9-8-14(17(11-16)23-4-2)12-19-15-7-5-6-13(10-15)18(20)21/h5-12H,3-4H2,1-2H3,(H,20,21)/b19-12+
InChIKeySABAYJKCLAZKMW-XDHOZWIPSA-N
XLogP3.93
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-diethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 600803
1-[3-[(2-ethoxyphenyl)methylideneamino]phenyl]ethanone
CID 693758
3-[(2-methoxyphenyl)methylideneamino]benzoic acid
CID 961438
5-ethoxy-2-[(3-iodophenyl)iminomethyl]phenol
CID 135704199
N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148688
3-ethoxy-4-formylbenzoic acid
CID 21100742
3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid
CID 71292598
1-(2-ethoxyphenyl)-N-phenylmethanimine
CID 961492
(2R)-N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126272234
N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-N-methylmethanamine
CID 110507423
3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid
CID 964852
3-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-N-methylbenzamide
CID 135758541

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid?
The IUPAC name of 3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid (CID 23991610) is 3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid is CCOc1ccc(/C=N/c2cccc(C(=O)O)c2)c(OCC)c1.
What is the InChIKey of 3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid?
The InChIKey is SABAYJKCLAZKMW-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-22-16-9-8-14(17(11-16)23-4-2)12-19-15-7-5-6-13(10-15)18(20)21/h5-12H,3-4H2,1-2H3,(H,20,21)/b19-12+.
What are the key properties of 3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid?
3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 23991610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).