4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid

C20H22ClN3O5 — CID 8974126

IUPAC4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCOc1cc(/C=N\Nc2cc(C(=O)O)ccc2Cl)ccc1OCC(=O)N(C)C
InChIInChI=1S/C20H22ClN3O5/c1-4-28-18-9-13(5-8-17(18)29-12-19(25)24(2)3)11-22-23-16-10-14(20(26)27)6-7-15(16)21/h5-11,23H,4,12H2,1-3H3,(H,26,27)/b22-11-
InChIKeyXOLMBUBKGSKPOY-JJFYIABZSA-N
MW419.87 g/mol
LogP3.35
Rot. Bonds9

About 4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid

4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 8974126) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is 4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID8974126
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCOc1cc(/C=N\Nc2cc(C(=O)O)ccc2Cl)ccc1OCC(=O)N(C)C
InChIInChI=1S/C20H22ClN3O5/c1-4-28-18-9-13(5-8-17(18)29-12-19(25)24(2)3)11-22-23-16-10-14(20(26)27)6-7-15(16)21/h5-11,23H,4,12H2,1-3H3,(H,26,27)/b22-11-
InChIKeyXOLMBUBKGSKPOY-JJFYIABZSA-N
XLogP3.35
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(Z)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 9058353
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 2439383
N-[(Z)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 9015583
2-[4-[(Z)-[(3-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 126059964
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6910148
3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid
CID 8973463
4-chloro-3-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 8973534
4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 4176500
2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 6893253
2-[4-[[(3-chlorophenyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide
CID 110840203
3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841418
2-[2-ethoxy-4-[(Z)-[(2-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 7933596

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid (CID 8974126) is 4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid is CCOc1cc(/C=N\Nc2cc(C(=O)O)ccc2Cl)ccc1OCC(=O)N(C)C.
What is the InChIKey of 4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is XOLMBUBKGSKPOY-JJFYIABZSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-4-28-18-9-13(5-8-17(18)29-12-19(25)24(2)3)11-22-23-16-10-14(20(26)27)6-7-15(16)21/h5-11,23H,4,12H2,1-3H3,(H,26,27)/b22-11-.
What are the key properties of 4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 419.87 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 8974126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).