3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C23H18Cl2N2O5 — CID 126198234

IUPAC3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18Cl2N2O5/c1-31-20-11-15(12-26-27-22(28)16-5-7-18(24)8-6-16)10-19(25)21(20)32-13-14-3-2-4-17(9-14)23(29)30/h2-12H,13H2,1H3,(H,27,28)(H,29,30)/b26-12-
InChIKeySDQKSCSMSDSCOB-ZRGSRPPYSA-N
MW473.31 g/mol
LogP5.04
Rot. Bonds8

About 3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126198234) has the molecular formula C23H18Cl2N2O5 and a molecular weight of 473.31 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126198234
Molecular FormulaC23H18Cl2N2O5
Molecular Weight473.31 g/mol
Exact Mass472.06
IUPAC Name3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18Cl2N2O5/c1-31-20-11-15(12-26-27-22(28)16-5-7-18(24)8-6-16)10-19(25)21(20)32-13-14-3-2-4-17(9-14)23(29)30/h2-12H,13H2,1H3,(H,27,28)(H,29,30)/b26-12-
InChIKeySDQKSCSMSDSCOB-ZRGSRPPYSA-N
XLogP5.04
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 55.04
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

4-chloro-N-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126199234
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126328524
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
2-[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126201965
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126318501
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322599
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126337761
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331394
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3695208

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126198234) is 3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is SDQKSCSMSDSCOB-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O5/c1-31-20-11-15(12-26-27-22(28)16-5-7-18(24)8-6-16)10-19(25)21(20)32-13-14-3-2-4-17(9-14)23(29)30/h2-12H,13H2,1H3,(H,27,28)(H,29,30)/b26-12-.
What are the key properties of 3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 473.31 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126198234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).