(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid

C18H17ClN2O5 — CID 126239591

IUPAC(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=N\NC(=O)c2ccccc2Cl)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H17ClN2O5/c1-11(18(23)24)26-16-12(6-5-9-15(16)25-2)10-20-21-17(22)13-7-3-4-8-14(13)19/h3-11H,1-2H3,(H,21,22)(H,23,24)/b20-10-/t11-/m0/s1
InChIKeyVVUPVMXCPWLRAR-ASKIBSTCSA-N
MW376.80 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid

(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126239591) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is (2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126239591
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=N\NC(=O)c2ccccc2Cl)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H17ClN2O5/c1-11(18(23)24)26-16-12(6-5-9-15(16)25-2)10-20-21-17(22)13-7-3-4-8-14(13)19/h3-11H,1-2H3,(H,21,22)(H,23,24)/b20-10-/t11-/m0/s1
InChIKeyVVUPVMXCPWLRAR-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-[2-methoxy-6-[[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3294839
(2S)-2-[2-methoxy-6-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 126240172
(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249537
(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015901
2-chloro-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 6870033
N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 9077721
(2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126236865
(2S)-2-[2-methoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126238421
2-chloro-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6871464
(2R)-2-[2-(hydroxyiminomethyl)-6-methoxyphenoxy]propanoic acid
CID 126251082
N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 9015602
(2R)-2-[2-methoxy-6-[(2-methoxyphenyl)iminomethyl]phenoxy]propanoic acid
CID 126243355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid (CID 126239591) is (2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(/C=N\NC(=O)c2ccccc2Cl)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is VVUPVMXCPWLRAR-ASKIBSTCSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-11(18(23)24)26-16-12(6-5-9-15(16)25-2)10-20-21-17(22)13-7-3-4-8-14(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-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid?
(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-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-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126239591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).