4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

C19H14ClF7N2O4 — CID 126049679

IUPAC4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H14ClF7N2O4/c1-32-14-7-11(8-28-29-19(26,27)17(21,22)18(23,24)25)6-13(20)15(14)33-9-10-2-4-12(5-3-10)16(30)31/h2-8,29H,9H2,1H3,(H,30,31)/b28-8+
InChIKeyYOYHPCWSUPWCRX-YLKCYHHESA-N
MW502.77 g/mol
LogP5.34
Rot. Bonds9

About 4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126049679) has the molecular formula C19H14ClF7N2O4 and a molecular weight of 502.77 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126049679
Molecular FormulaC19H14ClF7N2O4
Molecular Weight502.77 g/mol
Exact Mass502.05
IUPAC Name4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H14ClF7N2O4/c1-32-14-7-11(8-28-29-19(26,27)17(21,22)18(23,24)25)6-13(20)15(14)33-9-10-2-4-12(5-3-10)16(30)31/h2-8,29H,9H2,1H3,(H,30,31)/b28-8+
InChIKeyYOYHPCWSUPWCRX-YLKCYHHESA-N
XLogP5.34
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126047415
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819
N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044791
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126055605
4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126209766
N-[(Z)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 94829844
3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126198234
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126041904
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126036197
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 126048086

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126049679) is 4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is YOYHPCWSUPWCRX-YLKCYHHESA-N. The full InChI is InChI=1S/C19H14ClF7N2O4/c1-32-14-7-11(8-28-29-19(26,27)17(21,22)18(23,24)25)6-13(20)15(14)33-9-10-2-4-12(5-3-10)16(30)31/h2-8,29H,9H2,1H3,(H,30,31)/b28-8+.
What are the key properties of 4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 502.77 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126049679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).