ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate

C30H31FN4O7 — CID 4222170

IUPACethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNC(=O)CCC(=O)Nc3ccccc3F)cc2OCC)cc1
InChIInChI=1S/C30H31FN4O7/c1-3-40-26-17-20(18-32-35-28(37)16-15-27(36)34-24-8-6-5-7-23(24)31)9-14-25(26)42-19-29(38)33-22-12-10-21(11-13-22)30(39)41-4-2/h5-14,17-18H,3-4,15-16,19H2,1-2H3,(H,33,38)(H,34,36)(H,35,37)
InChIKeyQNAREQDCBRURJI-UHFFFAOYSA-N
MW578.60 g/mol
LogP4.29
Rot. Bonds14

About ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate (PubChem CID 4222170) has the molecular formula C30H31FN4O7 and a molecular weight of 578.60 g/mol. Its IUPAC name is ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
PubChem CID4222170
Molecular FormulaC30H31FN4O7
Molecular Weight578.60 g/mol
Exact Mass578.22
IUPAC Nameethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNC(=O)CCC(=O)Nc3ccccc3F)cc2OCC)cc1
InChIInChI=1S/C30H31FN4O7/c1-3-40-26-17-20(18-32-35-28(37)16-15-27(36)34-24-8-6-5-7-23(24)31)9-14-25(26)42-19-29(38)33-22-12-10-21(11-13-22)30(39)41-4-2/h5-14,17-18H,3-4,15-16,19H2,1-2H3,(H,33,38)(H,34,36)(H,35,37)
InChIKeyQNAREQDCBRURJI-UHFFFAOYSA-N
XLogP4.29
TPSA144.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 54.29
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 ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126258311
N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 5137778
ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 169383326
3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3895696
ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4688879
4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 4176500
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126158870
methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 3460945
N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4989945
ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 168592108
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5040782
ethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3669831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate (CID 4222170) is ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNC(=O)CCC(=O)Nc3ccccc3F)cc2OCC)cc1.
What is the InChIKey of ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
The InChIKey is QNAREQDCBRURJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O7/c1-3-40-26-17-20(18-32-35-28(37)16-15-27(36)34-24-8-6-5-7-23(24)31)9-14-25(26)42-19-29(38)33-22-12-10-21(11-13-22)30(39)41-4-2/h5-14,17-18H,3-4,15-16,19H2,1-2H3,(H,33,38)(H,34,36)(H,35,37).
What are the key properties of ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate has a molecular weight of 578.60 g/mol, XLogP of 4.29, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 4222170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).