2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

C27H21ClFN3O4 — CID 126388835

IUPAC2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1cccc2ccccc12)N/N=C/c1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1
InChIInChI=1S/C27H21ClFN3O4/c28-21-14-18(12-13-25(21)36-16-26(33)31-23-10-4-3-9-22(23)29)15-30-32-27(34)17-35-24-11-5-7-19-6-1-2-8-20(19)24/h1-15H,16-17H2,(H,31,33)(H,32,34)/b30-15+
InChIKeyCCZNMZDJENQLMF-FJEPWZHXSA-N
MW505.93 g/mol
LogP5.18
Rot. Bonds9

About 2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126388835) has the molecular formula C27H21ClFN3O4 and a molecular weight of 505.93 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
PubChem CID126388835
Molecular FormulaC27H21ClFN3O4
Molecular Weight505.93 g/mol
Exact Mass505.12
IUPAC Name2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1cccc2ccccc12)N/N=C/c1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1
InChIInChI=1S/C27H21ClFN3O4/c28-21-14-18(12-13-25(21)36-16-26(33)31-23-10-4-3-9-22(23)29)15-30-32-27(34)17-35-24-11-5-7-19-6-1-2-8-20(19)24/h1-15H,16-17H2,(H,31,33)(H,32,34)/b30-15+
InChIKeyCCZNMZDJENQLMF-FJEPWZHXSA-N
XLogP5.18
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.93
LogP ≤ 55.18
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

N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 124551297
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124548764
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6067725
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide
CID 3996851
4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126386661
2-[2-chloro-4-[(3,4-dichlorophenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126385014
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 126027372
2-naphthalen-1-yloxy-N-[[4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3274359
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126383463
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 3912492
2-[2-chloro-4-[(3,4-dimethylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126386697
2-[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126384549

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126388835) is 2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1cccc2ccccc12)N/N=C/c1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is CCZNMZDJENQLMF-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H21ClFN3O4/c28-21-14-18(12-13-25(21)36-16-26(33)31-23-10-4-3-9-22(23)29)15-30-32-27(34)17-35-24-11-5-7-19-6-1-2-8-20(19)24/h1-15H,16-17H2,(H,31,33)(H,32,34)/b30-15+.
What are the key properties of 2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 505.93 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126388835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).