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

C23H19ClN2O5 — CID 126190416

IUPAC4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=N\NC(=O)c2ccc(Cl)cc2)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19ClN2O5/c1-30-20-4-2-3-18(13-25-26-22(27)16-9-11-19(24)12-10-16)21(20)31-14-15-5-7-17(8-6-15)23(28)29/h2-13H,14H2,1H3,(H,26,27)(H,28,29)/b25-13-
InChIKeyJFDWMRBCDSQXBC-MXAYSNPKSA-N
MW438.87 g/mol
LogP4.39
Rot. Bonds8

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

4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126190416) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is 4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126190416
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Name4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=N\NC(=O)c2ccc(Cl)cc2)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19ClN2O5/c1-30-20-4-2-3-18(13-25-26-22(27)16-9-11-19(24)12-10-16)21(20)31-14-15-5-7-17(8-6-15)23(28)29/h2-13H,14H2,1H3,(H,26,27)(H,28,29)/b25-13-
InChIKeyJFDWMRBCDSQXBC-MXAYSNPKSA-N
XLogP4.39
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.39
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

N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3336064
4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155
4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193213
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
4-amino-N-[(Z)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110514932
4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193154
N-[(E)-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110336923
4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126332446
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
4-[[2-[(5-chloro-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193499
4-chloro-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 5416523

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126190416) is 4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cccc(/C=N\NC(=O)c2ccc(Cl)cc2)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is JFDWMRBCDSQXBC-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c1-30-20-4-2-3-18(13-25-26-22(27)16-9-11-19(24)12-10-16)21(20)31-14-15-5-7-17(8-6-15)23(28)29/h2-13H,14H2,1H3,(H,26,27)(H,28,29)/b25-13-.
What are the key properties of 4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 438.87 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126190416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).