[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C22H15ClN2O5 — CID 1087241

IUPAC[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(NN=Cc1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H15ClN2O5/c23-17-5-2-4-15(10-17)21(26)25-24-12-14-3-1-6-18(9-14)30-22(27)16-7-8-19-20(11-16)29-13-28-19/h1-12H,13H2,(H,25,26)
InChIKeyBYNXMWWPXDEJHU-UHFFFAOYSA-N
MW422.82 g/mol
LogP4.05
Rot. Bonds5

About [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 1087241) has the molecular formula C22H15ClN2O5 and a molecular weight of 422.82 g/mol. Its IUPAC name is [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID1087241
Molecular FormulaC22H15ClN2O5
Molecular Weight422.82 g/mol
Exact Mass422.07
IUPAC Name[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(NN=Cc1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H15ClN2O5/c23-17-5-2-4-15(10-17)21(26)25-24-12-14-3-1-6-18(9-14)30-22(27)16-7-8-19-20(11-16)29-13-28-19/h1-12H,13H2,(H,25,26)
InChIKeyBYNXMWWPXDEJHU-UHFFFAOYSA-N
XLogP4.05
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5436128
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4043604
[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3099709
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4221903
[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3568298
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9214732
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6104777
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1206119

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 1087241) is [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(NN=Cc1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1cccc(Cl)c1.
What is the InChIKey of [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is BYNXMWWPXDEJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O5/c23-17-5-2-4-15(10-17)21(26)25-24-12-14-3-1-6-18(9-14)30-22(27)16-7-8-19-20(11-16)29-13-28-19/h1-12H,13H2,(H,25,26).
What are the key properties of [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 422.82 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 1087241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).