[4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate

C23H18Cl2N2O4 — CID 44722050

IUPAC[4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESCC(Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2N2O4/c1-15(30-21-7-3-6-19(25)13-21)22(28)27-26-14-16-8-10-20(11-9-16)31-23(29)17-4-2-5-18(24)12-17/h2-15H,1H3,(H,27,28)/b26-14+
InChIKeySDIUYWHVUHKVLW-VULFUBBASA-N
MW457.31 g/mol
LogP5.13
Rot. Bonds7

About [4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate

[4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate (PubChem CID 44722050) has the molecular formula C23H18Cl2N2O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is [4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
PubChem CID44722050
Molecular FormulaC23H18Cl2N2O4
Molecular Weight457.31 g/mol
Exact Mass456.06
IUPAC Name[4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESCC(Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2N2O4/c1-15(30-21-7-3-6-19(25)13-21)22(28)27-26-14-16-8-10-20(11-9-16)31-23(29)17-4-2-5-18(24)12-17/h2-15H,1H3,(H,27,28)/b26-14+
InChIKeySDIUYWHVUHKVLW-VULFUBBASA-N
XLogP5.13
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.13
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3835751
methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate
CID 3636743
methyl 4-[(Z)-[[(2S)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]benzoate
CID 40542975
(2S)-2-(3-chlorophenoxy)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 26972495
[4-[(2-phenoxypropanoylhydrazinylidene)methyl]phenyl] benzoate
CID 4633646
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6257193
[4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3702836
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methylideneamino]propanamide
CID 2788482
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6027504
2-(3-chlorophenoxy)-N-[(E)-(2-chlorophenyl)methylideneamino]propanamide
CID 11835557
(2S)-N-[(4-chlorophenyl)methylideneamino]-2-(3-methylphenoxy)propanamide
CID 727867
(2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide
CID 39815050

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate (CID 44722050) is [4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate is CC(Oc1cccc(Cl)c1)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The InChIKey is SDIUYWHVUHKVLW-VULFUBBASA-N. The full InChI is InChI=1S/C23H18Cl2N2O4/c1-15(30-21-7-3-6-19(25)13-21)22(28)27-26-14-16-8-10-20(11-9-16)31-23(29)17-4-2-5-18(24)12-17/h2-15H,1H3,(H,27,28)/b26-14+.
What are the key properties of [4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
[4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate has a molecular weight of 457.31 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 44722050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).