2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid

C22H18Cl2N2O4 — CID 6145645

IUPAC2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H18Cl2N2O4/c1-29-21-10-14(6-9-20(21)30-13-15-4-2-3-5-18(15)23)12-25-26-16-7-8-19(24)17(11-16)22(27)28/h2-12,26H,13H2,1H3,(H,27,28)/b25-12-
InChIKeyJAIUNMFQNPGCCC-ROTLSHHCSA-N
MW445.30 g/mol
LogP5.73
Rot. Bonds8

About 2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid

2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 6145645) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID6145645
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H18Cl2N2O4/c1-29-21-10-14(6-9-20(21)30-13-15-4-2-3-5-18(15)23)12-25-26-16-7-8-19(24)17(11-16)22(27)28/h2-12,26H,13H2,1H3,(H,27,28)/b25-12-
InChIKeyJAIUNMFQNPGCCC-ROTLSHHCSA-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methylaniline
CID 110842449
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110338414
2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110340971
[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 900207
4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 19656131
4-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 19169715
N'-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide
CID 3611008
4-acetamido-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 3918813
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126370963
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyanoacetamide
CID 5350121
N-[4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]phenyl]propanamide
CID 5098400
2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126358471

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (CID 6145645) is 2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is COc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCc1ccccc1Cl.
What is the InChIKey of 2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is JAIUNMFQNPGCCC-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-29-21-10-14(6-9-20(21)30-13-15-4-2-3-5-18(15)23)12-25-26-16-7-8-19(24)17(11-16)22(27)28/h2-12,26H,13H2,1H3,(H,27,28)/b25-12-.
What are the key properties of 2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-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-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 6145645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).