2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid

C22H18Cl2N2O4 — CID 110841250

IUPAC2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1ccc(C=NNc2ccccc2C(=O)O)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-29-20-9-7-14(12-25-26-19-5-3-2-4-16(19)22(27)28)11-21(20)30-13-15-6-8-17(23)18(24)10-15/h2-12,26H,13H2,1H3,(H,27,28)
InChIKeyAOWZLOUPZOPEJG-UHFFFAOYSA-N
MW445.30 g/mol
LogP5.73
Rot. Bonds8

About 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid

2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 110841250) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID110841250
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1ccc(C=NNc2ccccc2C(=O)O)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-29-20-9-7-14(12-25-26-19-5-3-2-4-16(19)22(27)28)11-21(20)30-13-15-6-8-17(23)18(24)10-15/h2-12,26H,13H2,1H3,(H,27,28)
InChIKeyAOWZLOUPZOPEJG-UHFFFAOYSA-N
XLogP5.73
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110340022
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340184
2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841233
3,4-dichloro-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840463
4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 19656131
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841310
N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 110841858
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340188
2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 6145645
2-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339708
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515524
2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 19578665

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (CID 110841250) is 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is COc1ccc(C=NNc2ccccc2C(=O)O)cc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is AOWZLOUPZOPEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-29-20-9-7-14(12-25-26-19-5-3-2-4-16(19)22(27)28)11-21(20)30-13-15-6-8-17(23)18(24)10-15/h2-12,26H,13H2,1H3,(H,27,28).
What are the key properties of 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 445.30 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110841250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).