2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid

C23H18ClNO5 — CID 11697520

IUPAC2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid
SMILESCCOc1cc(/C=N/c2ccccc2C(=O)O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C23H18ClNO5/c1-2-29-21-13-15(14-25-19-10-6-4-8-17(19)22(26)27)11-12-20(21)30-23(28)16-7-3-5-9-18(16)24/h3-14H,2H2,1H3,(H,26,27)/b25-14+
InChIKeyFTPUGODAXQSXQF-AFUMVMLFSA-N
MW423.85 g/mol
LogP5.41
Rot. Bonds7

About 2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid

2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid (PubChem CID 11697520) has the molecular formula C23H18ClNO5 and a molecular weight of 423.85 g/mol. Its IUPAC name is 2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid
PubChem CID11697520
Molecular FormulaC23H18ClNO5
Molecular Weight423.85 g/mol
Exact Mass423.09
IUPAC Name2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid
SMILESCCOc1cc(/C=N/c2ccccc2C(=O)O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C23H18ClNO5/c1-2-29-21-13-15(14-25-19-10-6-4-8-17(19)22(26)27)11-12-20(21)30-23(28)16-7-3-5-9-18(16)24/h3-14H,2H2,1H3,(H,26,27)/b25-14+
InChIKeyFTPUGODAXQSXQF-AFUMVMLFSA-N
XLogP5.41
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.85
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 168599681
[2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831914
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 5170309
[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168578713
[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 1128804
[2-ethoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5445776
[4-[(Z)-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 6302856
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
[2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 4196022
[2-ethoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6033791
[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4990186
(2-ethoxy-4-formylphenyl) 2-ethoxybenzoate
CID 23011379

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid?
The IUPAC name of 2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid (CID 11697520) is 2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid?
The canonical SMILES for 2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid is CCOc1cc(/C=N/c2ccccc2C(=O)O)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of 2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid?
The InChIKey is FTPUGODAXQSXQF-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18ClNO5/c1-2-29-21-13-15(14-25-19-10-6-4-8-17(19)22(26)27)11-12-20(21)30-23(28)16-7-3-5-9-18(16)24/h3-14H,2H2,1H3,(H,26,27)/b25-14+.
What are the key properties of 2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid?
2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid has a molecular weight of 423.85 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid is sourced from PubChem (CID 11697520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).