5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid

C18H17ClN2O6 — CID 126218575

IUPAC5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid
SMILESCCOc1cccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c1OCC(=O)O
InChIInChI=1S/C18H17ClN2O6/c1-2-26-15-5-3-4-11(17(15)27-10-16(22)23)9-20-21-12-6-7-14(19)13(8-12)18(24)25/h3-9,21H,2,10H2,1H3,(H,22,23)(H,24,25)/b20-9+
InChIKeyQNCGCUGLVKSNRC-AWQFTUOYSA-N
MW392.80 g/mol
LogP3.35
Rot. Bonds9

About 5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid

5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid (PubChem CID 126218575) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is 5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid
PubChem CID126218575
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid
SMILESCCOc1cccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c1OCC(=O)O
InChIInChI=1S/C18H17ClN2O6/c1-2-26-15-5-3-4-11(17(15)27-10-16(22)23)9-20-21-12-6-7-14(19)13(8-12)18(24)25/h3-9,21H,2,10H2,1H3,(H,22,23)(H,24,25)/b20-9+
InChIKeyQNCGCUGLVKSNRC-AWQFTUOYSA-N
XLogP3.35
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.35
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[2-ethoxy-6-[(phenylhydrazinylidene)methyl]phenoxy]acetic acid
CID 169382456
2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126207694
2-[2-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126220104
2-chloro-5-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7416481
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]aniline
CID 110504926
3-chloro-N-[(2-ethoxyphenyl)methylideneamino]aniline
CID 78597618
4-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 2789686
4-chloro-N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]aniline
CID 9015411
3-[(2Z)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7992359
2-[2-ethoxy-6-(3-hydroxyprop-1-enyl)phenoxy]acetic acid
CID 169454343
2-ethoxy-6-[(phenylhydrazinylidene)methyl]phenol
CID 169381520
2-chloro-5-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]benzoic acid
CID 6310893

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid (CID 126218575) is 5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid is CCOc1cccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c1OCC(=O)O.
What is the InChIKey of 5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid?
The InChIKey is QNCGCUGLVKSNRC-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-2-26-15-5-3-4-11(17(15)27-10-16(22)23)9-20-21-12-6-7-14(19)13(8-12)18(24)25/h3-9,21H,2,10H2,1H3,(H,22,23)(H,24,25)/b20-9+.
What are the key properties of 5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid?
5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid has a molecular weight of 392.80 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[[2-(carboxymethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid is sourced from PubChem (CID 126218575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).