2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

C18H15ClN2O7 — CID 4205853

IUPAC2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=NNC(=O)c2ccccc2Cl)cc1OCC(=O)O
InChIInChI=1S/C18H15ClN2O7/c19-13-4-2-1-3-12(13)18(26)21-20-8-11-5-6-14(27-9-16(22)23)15(7-11)28-10-17(24)25/h1-8H,9-10H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyQRVLKGNNYPUQLV-UHFFFAOYSA-N
MW406.78 g/mol
LogP2.03
Rot. Bonds9

About 2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 4205853) has the molecular formula C18H15ClN2O7 and a molecular weight of 406.78 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID4205853
Molecular FormulaC18H15ClN2O7
Molecular Weight406.78 g/mol
Exact Mass406.06
IUPAC Name2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=NNC(=O)c2ccccc2Cl)cc1OCC(=O)O
InChIInChI=1S/C18H15ClN2O7/c19-13-4-2-1-3-12(13)18(26)21-20-8-11-5-6-14(27-9-16(22)23)15(7-11)28-10-17(24)25/h1-8H,9-10H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyQRVLKGNNYPUQLV-UHFFFAOYSA-N
XLogP2.03
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 52.03
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-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
2-[2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4517422
2-[4-[(Z)-[(3-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 126059964
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 17245268
2-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110509220
(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015901
2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989828
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 5450738
2-chloro-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749460
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6910148
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 5170309
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7369666

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 4205853) is 2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(C=NNC(=O)c2ccccc2Cl)cc1OCC(=O)O.
What is the InChIKey of 2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is QRVLKGNNYPUQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O7/c19-13-4-2-1-3-12(13)18(26)21-20-8-11-5-6-14(27-9-16(22)23)15(7-11)28-10-17(24)25/h1-8H,9-10H2,(H,21,26)(H,22,23)(H,24,25).
What are the key properties of 2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 406.78 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 4205853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).