2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

C18H17ClN2O5 — CID 126266876

IUPAC2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)c2cccc(C)c2)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C18H17ClN2O5/c1-11-4-3-5-13(6-11)18(24)21-20-9-12-7-14(19)17(15(8-12)25-2)26-10-16(22)23/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23)/b20-9-
InChIKeyUYXOHDCXDIUPDV-UKWGHVSLSA-N
MW376.80 g/mol
LogP2.88
Rot. Bonds7

About 2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126266876) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126266876
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)c2cccc(C)c2)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C18H17ClN2O5/c1-11-4-3-5-13(6-11)18(24)21-20-9-12-7-14(19)17(15(8-12)25-2)26-10-16(22)23/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23)/b20-9-
InChIKeyUYXOHDCXDIUPDV-UKWGHVSLSA-N
XLogP2.88
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 ≤ 52.88
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-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126201965
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126262439
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 17245268
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
2-[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126340491
N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-iodobenzamide
CID 5430843
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
2-[2-chloro-6-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetic acid
CID 126270328
N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126273170
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126269814
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126328524

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 126266876) is 2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is COc1cc(/C=N\NC(=O)c2cccc(C)c2)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is UYXOHDCXDIUPDV-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-11-4-3-5-13(6-11)18(24)21-20-9-12-7-14(19)17(15(8-12)25-2)26-10-16(22)23/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23)/b20-9-.
What are the key properties of 2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 376.80 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126266876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).