4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid

C27H27N3O7 — CID 4176500

IUPAC4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNc3ccc(C(=O)O)cc3)cc2OCC)cc1
InChIInChI=1S/C27H27N3O7/c1-3-35-24-15-18(16-28-30-22-12-6-19(7-13-22)26(32)33)5-14-23(24)37-17-25(31)29-21-10-8-20(9-11-21)27(34)36-4-2/h5-16,30H,3-4,17H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyHGCXQASYYNQUNZ-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.42
Rot. Bonds12

About 4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid

4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 4176500) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID4176500
Molecular FormulaC27H27N3O7
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Name4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNc3ccc(C(=O)O)cc3)cc2OCC)cc1
InChIInChI=1S/C27H27N3O7/c1-3-35-24-15-18(16-28-30-22-12-6-19(7-13-22)26(32)33)5-14-23(24)37-17-25(31)29-21-10-8-20(9-11-21)27(34)36-4-2/h5-16,30H,3-4,17H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyHGCXQASYYNQUNZ-UHFFFAOYSA-N
XLogP4.42
TPSA135.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid with MolForge

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Related Compounds

ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 169383326
ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 168592108
4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 45466645
N-(4-ethoxyphenyl)-2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383482
ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4222170
4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid
CID 19617899
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 124549086
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]benzoic acid
CID 99989606
3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 3976698
ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 5196976
ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4688879

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid (CID 4176500) is 4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid is CCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNc3ccc(C(=O)O)cc3)cc2OCC)cc1.
What is the InChIKey of 4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is HGCXQASYYNQUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-3-35-24-15-18(16-28-30-22-12-6-19(7-13-22)26(32)33)5-14-23(24)37-17-25(31)29-21-10-8-20(9-11-21)27(34)36-4-2/h5-16,30H,3-4,17H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 505.53 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 4176500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).