[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate

C26H19ClN2O4 — CID 6091808

IUPAC[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESCOc1cccc(C(=O)N/N=C\c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)c1
InChIInChI=1S/C26H19ClN2O4/c1-32-21-7-4-6-19(15-21)25(30)29-28-16-23-22-8-3-2-5-17(22)11-14-24(23)33-26(31)18-9-12-20(27)13-10-18/h2-16H,1H3,(H,29,30)/b28-16-
InChIKeyXKJYHSSZHQXSEY-NTFVMDSBSA-N
MW458.90 g/mol
LogP5.48
Rot. Bonds6

About [1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate

[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (PubChem CID 6091808) has the molecular formula C26H19ClN2O4 and a molecular weight of 458.90 g/mol. Its IUPAC name is [1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
PubChem CID6091808
Molecular FormulaC26H19ClN2O4
Molecular Weight458.90 g/mol
Exact Mass458.10
IUPAC Name[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESCOc1cccc(C(=O)N/N=C\c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)c1
InChIInChI=1S/C26H19ClN2O4/c1-32-21-7-4-6-19(15-21)25(30)29-28-16-23-22-8-3-2-5-17(22)11-14-24(23)33-26(31)18-9-12-20(27)13-10-18/h2-16H,1H3,(H,29,30)/b28-16-
InChIKeyXKJYHSSZHQXSEY-NTFVMDSBSA-N
XLogP5.48
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.48
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

[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-methoxybenzamide
CID 110505987
[1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3557249
[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3493136
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 45054760
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368
[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3857540
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3703890
[1-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4063401
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3702241

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (CID 6091808) is [1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is COc1cccc(C(=O)N/N=C\c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)c1.
What is the InChIKey of [1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The InChIKey is XKJYHSSZHQXSEY-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H19ClN2O4/c1-32-21-7-4-6-19(15-21)25(30)29-28-16-23-22-8-3-2-5-17(22)11-14-24(23)33-26(31)18-9-12-20(27)13-10-18/h2-16H,1H3,(H,29,30)/b28-16-.
What are the key properties of [1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate has a molecular weight of 458.90 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 6091808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).