(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid

C18H17ClN2O5 — CID 126015901

IUPAC(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N\NC(=O)c2ccccc2Cl)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H17ClN2O5/c1-11(18(23)24)26-15-8-7-12(9-16(15)25-2)10-20-21-17(22)13-5-3-4-6-14(13)19/h3-11H,1-2H3,(H,21,22)(H,23,24)/b20-10-/t11-/m0/s1
InChIKeyDBUYHSXMJTVDAB-ASKIBSTCSA-N
MW376.80 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126015901) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is (2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126015901
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N\NC(=O)c2ccccc2Cl)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H17ClN2O5/c1-11(18(23)24)26-15-8-7-12(9-16(15)25-2)10-20-21-17(22)13-5-3-4-6-14(13)19/h3-11H,1-2H3,(H,21,22)(H,23,24)/b20-10-/t11-/m0/s1
InChIKeyDBUYHSXMJTVDAB-ASKIBSTCSA-N
XLogP2.96
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509304
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 5450738
2-chloro-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749460
(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126022726
(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126239591
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509270
(2S)-2-[4-[(2,3-dichlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017625
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341
2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4205853
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 126015901) is (2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=N\NC(=O)c2ccccc2Cl)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is DBUYHSXMJTVDAB-ASKIBSTCSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-11(18(23)24)26-15-8-7-12(9-16(15)25-2)10-20-21-17(22)13-5-3-4-6-14(13)19/h3-11H,1-2H3,(H,21,22)(H,23,24)/b20-10-/t11-/m0/s1.
What are the key properties of (2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 376.80 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126015901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).